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PUBCHEM-ZINC02037106

 MMsINC code: MMs02861672
Type: Neutral
Formula: C20H31N3O
SMILES:   O(C)c1cc2c(ncc(C)c2NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C20H31N3O/c1-6-23(7-2)12-8-9-16(4)22-20-15(3)14-21-19-11-10-17(24-5)13-18(19)20/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.601 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: 0.0779847  Sterimol/B1: 2.48816  Sterimol/B2: 4.01405  Sterimol/B3: 5.51704
  Sterimol/B4: 5.89038  Sterimol/L: 17.4634 
 
 Surface and Volume Properties
  Accessible surface: 627.652  Positive charged surface: 480.042  Negative charged surface: 144.742  Volume: 358.625
  Hydrophobic surface: 523.268  Hydrophilic surface: 104.384
 
 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


MMs02861673
PUBCHEM-ZINC02037106