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COMGENEX-ZINC00736933

 MMsINC code: MMs01125899
Type: Ionized
Formula: C23H30N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CC(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/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -5.85944  SlogP: 3.99184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163928  Sterimol/B1: 2.48879  Sterimol/B2: 2.68206  Sterimol/B3: 6.71951
  Sterimol/B4: 10.5858  Sterimol/L: 15.1064 
 
 Surface and Volume Properties
  Accessible surface: 659.703  Positive charged surface: 437.809  Negative charged surface: 221.895  Volume: 393.375
  Hydrophobic surface: 565.938  Hydrophilic surface: 93.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01125898
COMGENEX-ZINC00736933