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MAYBRIDGE-ZINC04336895

 MMsINC code: MMs02169008
Type: Ionized
Formula: C20H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(CC)C[NH2+]CCO)C
InChI:   InChI=1/C20H28N6O3/c1-4-15(12-21-10-11-27)22-19-23-17-16(18(28)25(3)20(29)24(17)2)26(19)13-14-8-6-5-7-9-14/h5-9,15,21,27H,4,10-13H2,1-3H3,(H,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.23858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.491 g/mol  logS: -2.92342  SlogP: 0.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42799  Sterimol/B1: 2.11757  Sterimol/B2: 4.94782  Sterimol/B3: 6.76041
  Sterimol/B4: 8.55088  Sterimol/L: 13.7455 
 
 Surface and Volume Properties
  Accessible surface: 647.549  Positive charged surface: 502.314  Negative charged surface: 145.235  Volume: 392.5
  Hydrophobic surface: 498.988  Hydrophilic surface: 148.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02169007
MAYBRIDGE-ZINC04336895