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CHEMDIV-ZINC04794366

 MMsINC code: MMs00957232
Type: Neutral
Formula: C30H32N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN(CC)c1ccccc1)c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C30H32N4O2/c1-3-34(21-12-5-4-6-13-21)19-11-18-31-29(35)27-23-15-7-8-16-24(23)30(36)33(2)28(27)25-20-32-26-17-10-9-14-22(25)26/h4-10,12-17,20,27-28,32H,3,11,18-19H2,1-2H3,(H,31,35)/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.612 g/mol  logS: -5.96455  SlogP: 5.2067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121  Sterimol/B1: 2.63755  Sterimol/B2: 3.77459  Sterimol/B3: 6.47519
  Sterimol/B4: 8.7077  Sterimol/L: 18.1884 
 
 Surface and Volume Properties
  Accessible surface: 759.016  Positive charged surface: 485.042  Negative charged surface: 271.189  Volume: 481.375
  Hydrophobic surface: 636.456  Hydrophilic surface: 122.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.