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NCID-ZINC03953904

 MMsINC code: MMs02382103
Type: Neutral
Formula: C19H24N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)CCCc1[nH]c2c(n1)N(C)C(=O)N(C)C2
=O)C
InChI:   InChI=1/C19H24N8O4/c1-6-27-11(22-15-13(27)17(29)26(5)19(31)24(15)3)9-7-8-10-20-12-14(21-10)23(2)18(30)25(4)16(12)28/h6-9H2,1-5H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.453 g/mol  logS: -2.15479  SlogP: 1.35134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120851  Sterimol/B1: 2.52546  Sterimol/B2: 3.46604  Sterimol/B3: 5.7489
  Sterimol/B4: 8.7417  Sterimol/L: 19.452 
 
 Surface and Volume Properties
  Accessible surface: 702.719  Positive charged surface: 560.618  Negative charged surface: 142.101  Volume: 385.375
  Hydrophobic surface: 473.051  Hydrophilic surface: 229.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.