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PUBCHEM-ZINC03629937

 MMsINC code: MMs03027088
Type: Neutral
Formula: C20H29N3O
SMILES:   O1CCc2c(n(c3c2cccc3)C)C1(CCN1CCN(CC1)C)C
InChI:   InChI=1/C20H29N3O/c1-20(9-10-23-13-11-21(2)12-14-23)19-17(8-15-24-20)16-6-4-5-7-18(16)22(19)3/h4-7H,8-15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.49538  SlogP: 3.27437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654702  Sterimol/B1: 2.02777  Sterimol/B2: 4.13817  Sterimol/B3: 5.27841
  Sterimol/B4: 6.44152  Sterimol/L: 17.6176 
 
 Surface and Volume Properties
  Accessible surface: 586.663  Positive charged surface: 474.607  Negative charged surface: 106.566  Volume: 342.25
  Hydrophobic surface: 560.34  Hydrophilic surface: 26.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03027089
PUBCHEM-ZINC03629937