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IBS-ZINC05246369

 MMsINC code: MMs01934103
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.078 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: 0.0666068  Sterimol/B1: 3.72228  Sterimol/B2: 4.27269  Sterimol/B3: 5.05004
  Sterimol/B4: 5.14532  Sterimol/L: 20.0577 
 
 Surface and Volume Properties
  Accessible surface: 621.881  Positive charged surface: 395.589  Negative charged surface: 226.293  Volume: 338.5
  Hydrophobic surface: 502.706  Hydrophilic surface: 119.175
 
 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.