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PUBCHEM-ZINC06418797

MMsINC code: MMs03720052

Type: Neutral
Formula: C20H27N3O
SMILES:   O(CC)c1ccccc1C(N1CCCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C20H27N3O/c1-3-24-19-8-5-4-7-17(19)20(18-10-9-16(2)15-22-18)23-13-6-11-21-12-14-23/h4-5,7-10,15,20-21H,3,6,11-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -2.57462  SlogP: 3.26892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274815  Sterimol/B1: 2.34425  Sterimol/B2: 3.44722  Sterimol/B3: 7.09292
  Sterimol/B4: 8.99147  Sterimol/L: 13.5689 
 
 Surface and Volume Properties
  Accessible surface: 592.653  Positive charged surface: 444.848  Negative charged surface: 147.804  Volume: 340.5
  Hydrophobic surface: 544.344  Hydrophilic surface: 48.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03720053
PUBCHEM-ZINC06418797