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BACHEM-ZINC02384977

 MMsINC code: MMs00482933
Type: Ionized
Formula: C17H25N6O3+
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])
N
InChI:   InChI=1/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -2.50533  SlogP: -4.00083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899671  Sterimol/B1: 2.26573  Sterimol/B2: 3.52556  Sterimol/B3: 5.81089
  Sterimol/B4: 8.97715  Sterimol/L: 16.4525 
 
 Surface and Volume Properties
  Accessible surface: 619.39  Positive charged surface: 436.368  Negative charged surface: 179.779  Volume: 346.875
  Hydrophobic surface: 285.566  Hydrophilic surface: 333.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00482932
BACHEM-ZINC02384977