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CHEMDIV-ZINC04912117

 MMsINC code: MMs00965211
Type: Neutral
Formula: C23H25N3O4
SMILES:   O=C1N(c2cc(ccc2N2C1CCC2)C(OC)=O)CC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C23H25N3O4/c1-3-15-6-4-7-17(12-15)24-21(27)14-26-20-13-16(23(29)30-2)9-10-18(20)25-11-5-8-19(25)22(26)28/h4,6-7,9-10,12-13,19H,3,5,8,11,14H2,1-2H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -5.47691  SlogP: 2.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582666  Sterimol/B1: 3.04216  Sterimol/B2: 4.97169  Sterimol/B3: 5.0204
  Sterimol/B4: 9.03091  Sterimol/L: 18.0231 
 
 Surface and Volume Properties
  Accessible surface: 694.148  Positive charged surface: 486.55  Negative charged surface: 207.598  Volume: 392.125
  Hydrophobic surface: 553.813  Hydrophilic surface: 140.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.