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IBS-ZINC02404505

 MMsINC code: MMs01853013
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C1N(C(=O)CC1c1c2c(n(c1)CCC)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H22N2O2/c1-2-13-26-16-22(20-9-5-6-10-23(20)26)21-15-24(28)27(25(21)29)19-12-11-17-7-3-4-8-18(17)14-19/h3-12,14,16,21H,2,13,15H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.19375  SlogP: 5.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660628  Sterimol/B1: 2.20739  Sterimol/B2: 3.26298  Sterimol/B3: 4.88135
  Sterimol/B4: 9.57323  Sterimol/L: 17.6907 
 
 Surface and Volume Properties
  Accessible surface: 665.327  Positive charged surface: 371.343  Negative charged surface: 279.348  Volume: 379
  Hydrophobic surface: 570.327  Hydrophilic surface: 95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.