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CHEMDIV-ZINC06772890

 MMsINC code: MMs01020513
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(N1CCn2c(ccc2)C1CCC)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C26H29N5O/c1-5-7-23-22-8-6-13-29(22)14-15-30(23)26(32)21-16-18(3)27-25-24(21)19(4)28-31(25)20-11-9-17(2)10-12-20/h6,8-13,16,23H,5,7,14-15H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -5.95632  SlogP: 5.50636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108576  Sterimol/B1: 3.04711  Sterimol/B2: 3.22544  Sterimol/B3: 5.92349
  Sterimol/B4: 8.54056  Sterimol/L: 18.7823 
 
 Surface and Volume Properties
  Accessible surface: 724.341  Positive charged surface: 458.476  Negative charged surface: 263.633  Volume: 430.125
  Hydrophobic surface: 649.944  Hydrophilic surface: 74.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.