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PUBCHEM-ZINC02042663

 MMsINC code: MMs02863688
Type: Neutral
Formula: C20H31N3O
SMILES:   O(C)c1c2ncc(C)c(NC(CCCN(CC)CC)C)c2ccc1
InChI:   InChI=1/C20H31N3O/c1-6-23(7-2)13-9-10-16(4)22-19-15(3)14-21-20-17(19)11-8-12-18(20)24-5/h8,11-12,14,16H,6-7,9-10,13H2,1-5H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.488 g/mol  logS: -3.26379  SlogP: 4.47422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582451  Sterimol/B1: 2.28013  Sterimol/B2: 2.95479  Sterimol/B3: 6.04859
  Sterimol/B4: 6.48571  Sterimol/L: 17.905 
 
 Surface and Volume Properties
  Accessible surface: 624.965  Positive charged surface: 482.254  Negative charged surface: 139.957  Volume: 358.625
  Hydrophobic surface: 523.712  Hydrophilic surface: 101.253
 
 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


MMs02863689
PUBCHEM-ZINC02042663