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CHEMDIV-ZINC06379786

 MMsINC code: MMs00998511
Type: Neutral
Formula: C18H31N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCCCCCC)C
InChI:   InChI=1/C18H31N5O4/c1-5-6-7-8-9-19-17-20-15-14(16(25)21-18(26)22(15)4)23(17)10-13(24)11-27-12(2)3/h12-13,24H,5-11H2,1-4H3,(H,19,20)(H,21,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -3.86168  SlogP: 2.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439517  Sterimol/B1: 3.41731  Sterimol/B2: 3.5578  Sterimol/B3: 5.44082
  Sterimol/B4: 10.2006  Sterimol/L: 17.5169 
 
 Surface and Volume Properties
  Accessible surface: 716.619  Positive charged surface: 556.334  Negative charged surface: 160.285  Volume: 376.5
  Hydrophobic surface: 474.203  Hydrophilic surface: 242.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.