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PUBCHEM-ZINC06245637

 MMsINC code: MMs03635376
Type: Neutral
Formula: C20H27N3
SMILES:   n1ccccc1CC(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H27N3/c1-16(2)17-6-8-18(9-7-17)20(23-13-11-21-12-14-23)15-19-5-3-4-10-22-19/h3-10,16,20-21H,11-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.40062  SlogP: 3.48947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139882  Sterimol/B1: 2.40848  Sterimol/B2: 3.22238  Sterimol/B3: 4.69145
  Sterimol/B4: 7.54823  Sterimol/L: 16.1212 
 
 Surface and Volume Properties
  Accessible surface: 585.583  Positive charged surface: 443.286  Negative charged surface: 142.297  Volume: 334.5
  Hydrophobic surface: 506.809  Hydrophilic surface: 78.774
 
 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


MMs03635377
PUBCHEM-ZINC06245637