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CHEMDIV-ZINC07000496

 MMsINC code: MMs01069347
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CCNCC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H32N4O/c1-4-19-5-9-22(10-6-19)29-26(31)24-17-28-30(25(24)21-13-15-27-16-14-21)23-11-7-20(8-12-23)18(2)3/h5-12,17-18,21,27H,4,13-16H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -6.38411  SlogP: 5.27737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435552  Sterimol/B1: 2.42335  Sterimol/B2: 5.03644  Sterimol/B3: 5.27815
  Sterimol/B4: 5.40825  Sterimol/L: 21.7621 
 
 Surface and Volume Properties
  Accessible surface: 729.329  Positive charged surface: 509.993  Negative charged surface: 219.336  Volume: 430.625
  Hydrophobic surface: 609.964  Hydrophilic surface: 119.365
 
 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


MMs01069348
CHEMDIV-ZINC07000496