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NIH-ZINC04004865

 MMsINC code: MMs02526809
Type: Ionized
Formula: C25H30N5O3+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOCC)C[NH+](Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H29N5O3/c1-3-33-15-14-30-21(26-23-22(30)24(31)27-25(32)28(23)2)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,3,14-18H2,1-2H3,(H,27,31,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.33333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -4.47885  SlogP: 3.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318837  Sterimol/B1: 2.57516  Sterimol/B2: 2.73381  Sterimol/B3: 8.62632
  Sterimol/B4: 10.0988  Sterimol/L: 17.6572 
 
 Surface and Volume Properties
  Accessible surface: 743.812  Positive charged surface: 507.09  Negative charged surface: 236.722  Volume: 444.625
  Hydrophobic surface: 578.466  Hydrophilic surface: 165.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02526808
NIH-ZINC04004865