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ANALYTICONDISCOVERY-ZINC03839400

MMsINC code: MMs00026561

Type: Neutral
Formula: C22H31N5O4
SMILES:   O=C1N2C(CC(NC(=O)c3n(ccc3)C)C2)C(=O)NC2C1N(CC2)C(=O)CC(C)(C)
C
InChI:   InChI=1/C22H31N5O4/c1-22(2,3)11-17(28)26-9-7-14-18(26)21(31)27-12-13(10-16(27)20(30)24-14)23-19(29)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,29)(H,24,30)/t13-,14-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=175.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -2.93174  SlogP: 0.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504822  Sterimol/B1: 2.52048  Sterimol/B2: 3.27858  Sterimol/B3: 3.99897
  Sterimol/B4: 9.52849  Sterimol/L: 18.9204 
 
 Surface and Volume Properties
  Accessible surface: 706.125  Positive charged surface: 513.29  Negative charged surface: 192.835  Volume: 408.625
  Hydrophobic surface: 518.924  Hydrophilic surface: 187.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.