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PUBCHEM-ZINC06580487

 MMsINC code: MMs03807074
Type: Neutral
Formula: C20H30N6O4
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)Cc1ccccc1)CCCN=C(N)N
InChI:   InChI=1/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.498 g/mol  logS: -2.62272  SlogP: -0.82963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108812  Sterimol/B1: 4.23862  Sterimol/B2: 4.73698  Sterimol/B3: 5.92173
  Sterimol/B4: 6.23799  Sterimol/L: 19.8843 
 
 Surface and Volume Properties
  Accessible surface: 729.921  Positive charged surface: 502.624  Negative charged surface: 227.297  Volume: 398
  Hydrophobic surface: 413.158  Hydrophilic surface: 316.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03807075
PUBCHEM-ZINC06580487