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PUBCHEM-ZINC00036611

 MMsINC code: MMs02628256
Type: Neutral
Formula: C20H23N3
SMILES:   n1ccc(cc1)CCn1c2CCN(Cc2c2cc(ccc12)C)C
InChI:   InChI=1/C20H23N3/c1-15-3-4-19-17(13-15)18-14-22(2)11-8-20(18)23(19)12-7-16-5-9-21-10-6-16/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -2.82218  SlogP: 4.10806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337864  Sterimol/B1: 2.37118  Sterimol/B2: 2.58694  Sterimol/B3: 3.10505
  Sterimol/B4: 10.5432  Sterimol/L: 14.5405 
 
 Surface and Volume Properties
  Accessible surface: 574.796  Positive charged surface: 427.423  Negative charged surface: 141.745  Volume: 322.375
  Hydrophobic surface: 547.042  Hydrophilic surface: 27.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02628257
PUBCHEM-ZINC00036611