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NCID-ZINC05734334

 MMsINC code: MMs02492487
Type: Neutral
Formula: C18H27N3O2
SMILES:   O=C(N(NC(=O)N)C1CC(CCC1C(C)C)C)c1ccccc1
InChI:   InChI=1/C18H27N3O2/c1-12(2)15-10-9-13(3)11-16(15)21(20-18(19)23)17(22)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H3,19,20,23)/t13-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.433 g/mol  logS: -4.87529  SlogP: 3.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213678  Sterimol/B1: 2.6217  Sterimol/B2: 2.85841  Sterimol/B3: 6.28636
  Sterimol/B4: 7.37068  Sterimol/L: 14.249 
 
 Surface and Volume Properties
  Accessible surface: 537.131  Positive charged surface: 339.579  Negative charged surface: 197.551  Volume: 320.25
  Hydrophobic surface: 379.191  Hydrophilic surface: 157.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.