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CHEMDIV-ZINC07000342

MMsINC code: MMs01069233

Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(Nc1ccc(cc1)CC)c1cnn(c1C1CCNCC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-4-19-6-8-21(9-7-19)28-25(30)23-16-27-29(22-10-5-17(2)18(3)15-22)24(23)20-11-13-26-14-12-20/h5-10,15-16,20,26H,4,11-14H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.82759  SlogP: 4.77081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437012  Sterimol/B1: 2.43718  Sterimol/B2: 4.50264  Sterimol/B3: 5.22059
  Sterimol/B4: 5.83205  Sterimol/L: 20.8337 
 
 Surface and Volume Properties
  Accessible surface: 706.208  Positive charged surface: 482.206  Negative charged surface: 224.002  Volume: 411.375
  Hydrophobic surface: 625.91  Hydrophilic surface: 80.298
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01069234
CHEMDIV-ZINC07000342