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IBS-ZINC00541131

MMsINC code: MMs01750935

Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C1N(C)C(=O)N(c2c1c(n(c2)CCC)-c1cc(ccc1)C)C
InChI:   InChI=1/C18H21N3O2/c1-5-9-21-11-14-15(17(22)20(4)18(23)19(14)3)16(21)13-8-6-7-12(2)10-13/h6-8,10-11H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.46123  SlogP: 3.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11368  Sterimol/B1: 2.46243  Sterimol/B2: 2.76977  Sterimol/B3: 4.86231
  Sterimol/B4: 9.31233  Sterimol/L: 12.7968 
 
 Surface and Volume Properties
  Accessible surface: 557.242  Positive charged surface: 405.166  Negative charged surface: 152.077  Volume: 310
  Hydrophobic surface: 462.278  Hydrophilic surface: 94.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.