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COMGENEX-ZINC06723490

 MMsINC code: MMs01194200
Type: Neutral
Formula: C21H31N3O2
SMILES:   O(CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)C(C)C)C
InChI:   InChI=1/C21H31N3O2/c1-15(2)21(25)24(9-10-26-6)14-20-22-7-8-23(20)13-19-17(4)11-16(3)12-18(19)5/h7-8,11-12,15H,9-10,13-14H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.49827  SlogP: 4.02046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24847  Sterimol/B1: 3.77372  Sterimol/B2: 4.45562  Sterimol/B3: 5.15905
  Sterimol/B4: 6.59174  Sterimol/L: 14.7276 
 
 Surface and Volume Properties
  Accessible surface: 603.984  Positive charged surface: 445.69  Negative charged surface: 158.295  Volume: 374.5
  Hydrophobic surface: 530.126  Hydrophilic surface: 73.858
 
 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.