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PUBCHEM-ZINC04682658

 MMsINC code: MMs03155880
Type: Neutral
Formula: C20H30N4O4
SMILES:   O(C(=O)C(NC(=O)CCC(=O)N1CCN(CC1)c1ncccc1)CC(C)C)C
InChI:   InChI=1/C20H30N4O4/c1-15(2)14-16(20(27)28-3)22-18(25)7-8-19(26)24-12-10-23(11-13-24)17-6-4-5-9-21-17/h4-6,9,15-16H,7-8,10-14H2,1-3H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -2.48483  SlogP: 1.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365627  Sterimol/B1: 2.11276  Sterimol/B2: 2.59773  Sterimol/B3: 4.98874
  Sterimol/B4: 7.46325  Sterimol/L: 21.274 
 
 Surface and Volume Properties
  Accessible surface: 703.052  Positive charged surface: 543.036  Negative charged surface: 160.016  Volume: 385.75
  Hydrophobic surface: 547.576  Hydrophilic surface: 155.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.