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PUBCHEM-ZINC06869538

 MMsINC code: MMs03883611
Type: Ionized
Formula: C25H30N5O+
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCC[NH+](CC)CC)-c2ccccc2)cc1
InChI:   InChI=1/C25H29N5O/c1-4-29(5-2)16-15-26-24-23-22(19-9-7-6-8-10-19)17-30(25(23)28-18-27-24)20-11-13-21(31-3)14-12-20/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.64497  SlogP: 3.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464953  Sterimol/B1: 1.98824  Sterimol/B2: 4.78453  Sterimol/B3: 6.03268
  Sterimol/B4: 7.72478  Sterimol/L: 20.6573 
 
 Surface and Volume Properties
  Accessible surface: 751.126  Positive charged surface: 539.682  Negative charged surface: 207.74  Volume: 431.5
  Hydrophobic surface: 621.03  Hydrophilic surface: 130.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03883610
PUBCHEM-ZINC06869538