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ENAMINE-ZINC04306919

 MMsINC code: MMs01538219
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H27N3O3/c1-15-10-12-17(13-11-15)24-20(27)14-26-21(28)23(2,25-22(26)29)19-9-5-7-16-6-3-4-8-18(16)19/h3-9,15,17H,10-14H2,1-2H3,(H,24,27)(H,25,29)/t15-,17+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.16641  SlogP: 3.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134516  Sterimol/B1: 2.78429  Sterimol/B2: 4.36182  Sterimol/B3: 6.35343
  Sterimol/B4: 7.21783  Sterimol/L: 15.6396 
 
 Surface and Volume Properties
  Accessible surface: 653.38  Positive charged surface: 424.094  Negative charged surface: 220.37  Volume: 382.75
  Hydrophobic surface: 512.246  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.