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COMGENEX-ZINC00736932

 MMsINC code: MMs01125896
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCC(C)C)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H29N3O/c1-6-20(24-14-15(2)3)22-25-21-10-8-7-9-19(21)23(27)26(22)18-12-11-16(4)17(5)13-18/h7-13,15,20,24H,6,14H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -5.88383  SlogP: 5.01804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221298  Sterimol/B1: 2.55964  Sterimol/B2: 6.8241  Sterimol/B3: 6.91483
  Sterimol/B4: 7.86947  Sterimol/L: 13.5947 
 
 Surface and Volume Properties
  Accessible surface: 659.002  Positive charged surface: 423.648  Negative charged surface: 235.354  Volume: 381.5
  Hydrophobic surface: 564.348  Hydrophilic surface: 94.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01125897
COMGENEX-ZINC00736932