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NCID-ZINC04403891

 MMsINC code: MMs02384965
Type: Ionized
Formula: C18H28N10O3+2
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)c1n(cc(NC(=O)CNC(=[NH2+
])N)c1)C
InChI:   InChI=1/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-81.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.489 g/mol  logS: -1.31639  SlogP: -3.8276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00811795  Sterimol/B1: 2.21014  Sterimol/B2: 3.66689  Sterimol/B3: 5.14713
  Sterimol/B4: 7.15017  Sterimol/L: 23.8675 
 
 Surface and Volume Properties
  Accessible surface: 763.733  Positive charged surface: 597.267  Negative charged surface: 166.467  Volume: 403
  Hydrophobic surface: 346.986  Hydrophilic surface: 416.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02384964
NCID-ZINC04403891