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COMGENEX-ZINC00250496

 MMsINC code: MMs01120730
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(NCCc1ccccc1)C
InChI:   InChI=1/C21H25N3O/c1-3-15-24-20(23-19-12-8-7-11-18(19)21(24)25)16(2)22-14-13-17-9-5-4-6-10-17/h4-12,16,22H,3,13-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.53796  SlogP: 3.80317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978667  Sterimol/B1: 2.16934  Sterimol/B2: 3.55987  Sterimol/B3: 4.92218
  Sterimol/B4: 9.79642  Sterimol/L: 17.8974 
 
 Surface and Volume Properties
  Accessible surface: 637.574  Positive charged surface: 397.205  Negative charged surface: 240.369  Volume: 353.125
  Hydrophobic surface: 549.279  Hydrophilic surface: 88.295
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01120731
COMGENEX-ZINC00250496