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PUBCHEM-ZINC01123344

 MMsINC code: MMs02774797
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1ccccc1C)cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C27H27N3O/c1-18-12-13-24(20(3)14-18)29-17-22(15-26(29)31)27-28-23-10-6-7-11-25(23)30(27)16-21-9-5-4-8-19(21)2/h4-14,22H,15-17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.23741  SlogP: 5.79676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983436  Sterimol/B1: 3.38943  Sterimol/B2: 5.19276  Sterimol/B3: 6.24718
  Sterimol/B4: 6.73381  Sterimol/L: 17.2519 
 
 Surface and Volume Properties
  Accessible surface: 705.169  Positive charged surface: 421.981  Negative charged surface: 283.188  Volume: 420.875
  Hydrophobic surface: 651.747  Hydrophilic surface: 53.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.