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CHEMDIV-ZINC02499071

 MMsINC code: MMs00882099
Type: Neutral
Formula: C26H28N4O3
SMILES:   O=C1N(CCC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc
2
InChI:   InChI=1/C26H28N4O3/c1-29-24(20-16-28-21-11-5-4-8-17(20)21)23(18-9-2-3-10-19(18)26(29)33)25(32)27-13-7-15-30-14-6-12-22(30)31/h2-5,8-11,16,23-24,28H,6-7,12-15H2,1H3,(H,27,32)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.535 g/mol  logS: -4.2147  SlogP: 3.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138628  Sterimol/B1: 2.02679  Sterimol/B2: 5.01348  Sterimol/B3: 6.62454
  Sterimol/B4: 8.22665  Sterimol/L: 17.4415 
 
 Surface and Volume Properties
  Accessible surface: 703.44  Positive charged surface: 477.347  Negative charged surface: 223.002  Volume: 428.25
  Hydrophobic surface: 578.441  Hydrophilic surface: 124.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.