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CHEMDIV-ZINC04668486

 MMsINC code: MMs00940659
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCC(C)C1C)c1cc2ncn(c2cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C24H29N3O/c1-4-18-8-11-20(12-9-18)27-15-25-22-14-19(10-13-23(22)27)24(28)26-21-7-5-6-16(2)17(21)3/h8-17,21H,4-7H2,1-3H3,(H,26,28)/t16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -6.84585  SlogP: 5.14237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391218  Sterimol/B1: 2.89141  Sterimol/B2: 3.42226  Sterimol/B3: 4.07295
  Sterimol/B4: 6.75548  Sterimol/L: 20.6378 
 
 Surface and Volume Properties
  Accessible surface: 673.611  Positive charged surface: 443.02  Negative charged surface: 230.591  Volume: 389.875
  Hydrophobic surface: 555.078  Hydrophilic surface: 118.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.