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PUBCHEM-ZINC06547683

 MMsINC code: MMs03790863
Type: Neutral
Formula: C21H23N3
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H23N3/c1-16-5-4-10-23-20(16)21(24-13-11-22-12-14-24)19-9-8-17-6-2-3-7-18(17)15-19/h2-10,15,21-22H,11-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -3.87314  SlogP: 3.63332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214776  Sterimol/B1: 1.98856  Sterimol/B2: 3.4533  Sterimol/B3: 6.6193
  Sterimol/B4: 8.47423  Sterimol/L: 14.4927 
 
 Surface and Volume Properties
  Accessible surface: 565.58  Positive charged surface: 392.678  Negative charged surface: 162.61  Volume: 328.375
  Hydrophobic surface: 531.813  Hydrophilic surface: 33.767
 
 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


MMs03790864
PUBCHEM-ZINC06547683