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IFLAB-ZINC04272060

 MMsINC code: MMs02033013
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C(C(=O)NC1CCCCC1C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C23H29N3O3/c1-16-8-2-4-10-19(16)24-23(29)22(28)18-14-26(20-11-5-3-9-17(18)20)15-21(27)25-12-6-7-13-25/h3,5,9,11,14,16,19H,2,4,6-8,10,12-13,15H2,1H3,(H,24,29)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.33814  SlogP: 3.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661423  Sterimol/B1: 2.31761  Sterimol/B2: 5.1903  Sterimol/B3: 6.35557
  Sterimol/B4: 7.31131  Sterimol/L: 18.1473 
 
 Surface and Volume Properties
  Accessible surface: 694.686  Positive charged surface: 476.973  Negative charged surface: 211.467  Volume: 394.25
  Hydrophobic surface: 586.751  Hydrophilic surface: 107.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.