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IBS-ZINC05322880

 MMsINC code: MMs01938854
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(NC(C(=O)Nc1cc(ccc1)C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H23N3O2/c1-13-6-5-9-17(10-13)23-19(24)14(2)22-20(25)18-11-15-7-3-4-8-16(15)12-21-18/h3-10,14,18,21H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.27938  SlogP: 2.41909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177096  Sterimol/B1: 2.34727  Sterimol/B2: 3.68537  Sterimol/B3: 4.9711
  Sterimol/B4: 5.3426  Sterimol/L: 19.5692 
 
 Surface and Volume Properties
  Accessible surface: 624.346  Positive charged surface: 393.273  Negative charged surface: 231.072  Volume: 335.75
  Hydrophobic surface: 506.131  Hydrophilic surface: 118.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.