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COMGENEX-ZINC06753986

 MMsINC code: MMs01199899
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCCCC3)c2C(C)C)cc1
InChI:   InChI=1/C19H25N3O2/c1-14(2)18-17(19(23)21-11-5-4-6-12-21)13-20-22(18)15-7-9-16(24-3)10-8-15/h7-10,13-14H,4-6,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -3.10039  SlogP: 3.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811063  Sterimol/B1: 2.21278  Sterimol/B2: 3.84241  Sterimol/B3: 5.74044
  Sterimol/B4: 6.0168  Sterimol/L: 17.2978 
 
 Surface and Volume Properties
  Accessible surface: 573.258  Positive charged surface: 414.857  Negative charged surface: 158.401  Volume: 330.875
  Hydrophobic surface: 496.64  Hydrophilic surface: 76.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.