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CHEMDIV-ZINC03895887

 MMsINC code: MMs00917652
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-14(2)11-18(20(25)22-13-16-5-4-10-21-12-16)23-19(24)17-8-6-15(3)7-9-17/h4-5,10,12,14-15,17-18H,6-9,11,13H2,1-3H3,(H,22,25)(H,23,24)/t15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.3746  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083414  Sterimol/B1: 3.37617  Sterimol/B2: 3.40517  Sterimol/B3: 4.14917
  Sterimol/B4: 6.16519  Sterimol/L: 17.4916 
 
 Surface and Volume Properties
  Accessible surface: 611.712  Positive charged surface: 451.73  Negative charged surface: 159.982  Volume: 358.25
  Hydrophobic surface: 482.014  Hydrophilic surface: 129.698
 
 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.