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CHEMDIV-ZINC04760940

 MMsINC code: MMs00948361
Type: Ionized
Formula: C25H33N4O2+
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCC[NH+](CCCC)CC
InChI:   InChI=1/C25H32N4O2/c1-4-6-16-29(5-2)17-15-26-25(30)21-18-27-24(20-12-8-7-11-19(20)21)28-22-13-9-10-14-23(22)31-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.37762  SlogP: 3.4217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530409  Sterimol/B1: 2.44518  Sterimol/B2: 5.48548  Sterimol/B3: 6.31184
  Sterimol/B4: 6.39347  Sterimol/L: 22.1342 
 
 Surface and Volume Properties
  Accessible surface: 790.198  Positive charged surface: 572.102  Negative charged surface: 208.51  Volume: 442.375
  Hydrophobic surface: 674.241  Hydrophilic surface: 115.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00948360
CHEMDIV-ZINC04760940