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CHEMDIV-ZINC06752581

 MMsINC code: MMs01015783
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCc1nc2c(n1Cc1c(C)c(cc(C)c1C)C)cccc2)C1CCCCC1
InChI:   InChI=1/C27H35N3O/c1-18-16-19(2)21(4)23(20(18)3)17-30-25-13-9-8-12-24(25)29-26(30)14-15-28-27(31)22-10-6-5-7-11-22/h8-9,12-13,16,22H,5-7,10-11,14-15,17H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -7.25611  SlogP: 5.82365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102228  Sterimol/B1: 2.35147  Sterimol/B2: 2.75586  Sterimol/B3: 5.66607
  Sterimol/B4: 9.20593  Sterimol/L: 18.0983 
 
 Surface and Volume Properties
  Accessible surface: 663.568  Positive charged surface: 453.88  Negative charged surface: 209.688  Volume: 433.375
  Hydrophobic surface: 598.617  Hydrophilic surface: 64.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.