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CHEMBLOCK-ZINC04623014

 MMsINC code: MMs00563449
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(C(=O)C(C(OCC)=O)C(C1(C)C)c1ccc(N(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O4/c1-7-31-23(29)20-21(17-10-14-18(15-11-17)26(5)6)25(3,4)24(30)27(22(20)28)19-12-8-16(2)9-13-19/h8-15,20-21H,7H2,1-6H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.89971  SlogP: 3.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.506673  Sterimol/B1: 2.26474  Sterimol/B2: 2.44506  Sterimol/B3: 9.98516
  Sterimol/B4: 10.5442  Sterimol/L: 14.8107 
 
 Surface and Volume Properties
  Accessible surface: 691.61  Positive charged surface: 485.743  Negative charged surface: 205.868  Volume: 415.125
  Hydrophobic surface: 580.3  Hydrophilic surface: 111.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.