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CHEMDIV-ZINC04760907

 MMsINC code: MMs00948349
Type: Ionized
Formula: C25H32N5O2+
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+]1CCN(CC1)C
InChI:   InChI=1/C25H31N5O2/c1-29-14-16-30(17-15-29)13-7-12-26-25(31)21-18-27-24(20-9-4-3-8-19(20)21)28-22-10-5-6-11-23(22)32-2/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,26,31)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.564 g/mol  logS: -4.25471  SlogP: 1.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300813  Sterimol/B1: 3.07967  Sterimol/B2: 3.71323  Sterimol/B3: 4.10872
  Sterimol/B4: 9.6829  Sterimol/L: 22.1537 
 
 Surface and Volume Properties
  Accessible surface: 780.167  Positive charged surface: 605.333  Negative charged surface: 165.06  Volume: 446.625
  Hydrophobic surface: 691.062  Hydrophilic surface: 89.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00948348
CHEMDIV-ZINC04760907