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CHEMDIV-ZINC04881891

 MMsINC code: MMs00960486
Type: Neutral
Formula: C25H28N2O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)N(C)C1CCCCC1
InChI:   InChI=1/C25H28N2O2/c1-26(18-10-3-2-4-11-18)25(29)22-20-13-7-8-14-21(20)24(28)27-16-15-17-9-5-6-12-19(17)23(22)27/h5-9,12-14,18,22-23H,2-4,10-11,15-16H2,1H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -4.97294  SlogP: 4.40997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121372  Sterimol/B1: 2.04911  Sterimol/B2: 5.64574  Sterimol/B3: 5.65688
  Sterimol/B4: 7.5937  Sterimol/L: 15.2227 
 
 Surface and Volume Properties
  Accessible surface: 618.641  Positive charged surface: 404.841  Negative charged surface: 213.799  Volume: 384.375
  Hydrophobic surface: 565.865  Hydrophilic surface: 52.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.