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CHEMDIV-ZINC04922082

 MMsINC code: MMs00967948
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(=O)NC(CC)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-4-16(2)27-24(29)22-18-10-5-6-11-19(18)25(30)28(13-14-31-3)23(22)20-15-26-21-12-8-7-9-17(20)21/h5-12,15-16,22-23,26H,4,13-14H2,1-3H3,(H,27,29)/t16-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.71265  SlogP: 4.1052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.534125  Sterimol/B1: 4.57008  Sterimol/B2: 5.15789  Sterimol/B3: 5.60836
  Sterimol/B4: 7.54839  Sterimol/L: 12.7412 
 
 Surface and Volume Properties
  Accessible surface: 653.769  Positive charged surface: 438.471  Negative charged surface: 213.051  Volume: 416.875
  Hydrophobic surface: 540.435  Hydrophilic surface: 113.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.