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CHEMDIV-ZINC07000499

 MMsINC code: MMs01069349
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1cnn(c1C1CCNCC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H32N4O/c1-17(2)20-5-7-23(8-6-20)30-25(21-9-11-27-12-10-21)24(16-28-30)26(31)29-22-14-18(3)13-19(4)15-22/h5-8,13-17,21,27H,9-12H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -6.34281  SlogP: 5.33184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516764  Sterimol/B1: 2.29185  Sterimol/B2: 3.07881  Sterimol/B3: 5.80914
  Sterimol/B4: 7.13932  Sterimol/L: 20.2969 
 
 Surface and Volume Properties
  Accessible surface: 732.462  Positive charged surface: 507.312  Negative charged surface: 225.15  Volume: 429.625
  Hydrophobic surface: 637.239  Hydrophilic surface: 95.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01069350
CHEMDIV-ZINC07000499