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NCID-ZINC04743441

 MMsINC code: MMs02399494
Type: Neutral
Formula: C21H34N2O2
SMILES:   O=C1NCCC2(C(C1)CCC1C3CCC(NC(=O)C)C3(CCC12)C)C
InChI:   InChI=1/C21H34N2O2/c1-13(24)23-18-7-6-16-15-5-4-14-12-19(25)22-11-10-20(14,2)17(15)8-9-21(16,18)3/h14-18H,4-12H2,1-3H3,(H,22,25)(H,23,24)/t14-,15-,16-,17-,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.515 g/mol  logS: -4.57493  SlogP: 3.2599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979416  Sterimol/B1: 2.77757  Sterimol/B2: 2.86329  Sterimol/B3: 4.23029
  Sterimol/B4: 6.83161  Sterimol/L: 16.304 
 
 Surface and Volume Properties
  Accessible surface: 556.04  Positive charged surface: 399.633  Negative charged surface: 156.407  Volume: 354
  Hydrophobic surface: 418.607  Hydrophilic surface: 137.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.