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CHEMDIV-ZINC04793301

 MMsINC code: MMs00956798
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H29N3O2/c1-16(2)13-14-26-24(29)22-18-10-5-6-11-19(18)25(30)28(4)23(22)20-15-27(3)21-12-8-7-9-17(20)21/h5-12,15-16,22-23H,13-14H2,1-4H3,(H,26,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.16725  SlogP: 4.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152102  Sterimol/B1: 3.97895  Sterimol/B2: 5.13775  Sterimol/B3: 6.62611
  Sterimol/B4: 7.09516  Sterimol/L: 17.6225 
 
 Surface and Volume Properties
  Accessible surface: 696.126  Positive charged surface: 476.992  Negative charged surface: 215.332  Volume: 409
  Hydrophobic surface: 601.924  Hydrophilic surface: 94.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.