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IBS-ZINC02330735

 MMsINC code: MMs01834359
Type: Neutral
Formula: C21H28N2O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)CC(C)C
InChI:   InChI=1/C21H28N2O3/c1-14(2)9-20(24)23(13-18-5-4-8-26-18)12-17-11-16-10-15(3)6-7-19(16)22-21(17)25/h6-7,10-11,14,18H,4-5,8-9,12-13H2,1-3H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.69987  SlogP: 3.38422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801423  Sterimol/B1: 3.45262  Sterimol/B2: 3.74591  Sterimol/B3: 5.82574
  Sterimol/B4: 6.41607  Sterimol/L: 16.5798 
 
 Surface and Volume Properties
  Accessible surface: 639.189  Positive charged surface: 456.914  Negative charged surface: 182.275  Volume: 364.25
  Hydrophobic surface: 521.072  Hydrophilic surface: 118.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.