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CHEMDIV-ZINC04909865

 MMsINC code: MMs00964131
Type: Neutral
Formula: C25H29N3O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCOC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H29N3O3/c1-16(2)31-14-8-13-26-24(29)22-18-10-4-5-11-19(18)25(30)28(3)23(22)20-15-27-21-12-7-6-9-17(20)21/h4-7,9-12,15-16,22-23,27H,8,13-14H2,1-3H3,(H,26,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2296 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: 0.111459  Sterimol/B1: 4.38219  Sterimol/B2: 5.67356  Sterimol/B3: 6.2132
  Sterimol/B4: 6.60912  Sterimol/L: 19.5626 
 
 Surface and Volume Properties
  Accessible surface: 733.959  Positive charged surface: 492.864  Negative charged surface: 237.735  Volume: 418
  Hydrophobic surface: 598.34  Hydrophilic surface: 135.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.