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COMGENEX-ZINC04345523

 MMsINC code: MMs01131229
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NCCc1ccccc1)C
InChI:   InChI=1/C21H25N3O2/c1-16(22-13-12-17-8-4-3-5-9-17)20-23-19-11-7-6-10-18(19)21(25)24(20)14-15-26-2/h3-11,16,22H,12-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.15162  SlogP: 3.03957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12439  Sterimol/B1: 2.17455  Sterimol/B2: 4.21757  Sterimol/B3: 6.19139
  Sterimol/B4: 7.53041  Sterimol/L: 17.8369 
 
 Surface and Volume Properties
  Accessible surface: 650.793  Positive charged surface: 443.613  Negative charged surface: 207.18  Volume: 356.5
  Hydrophobic surface: 586.075  Hydrophilic surface: 64.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01131230
COMGENEX-ZINC04345523