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PUBCHEM-ZINC05850041

 MMsINC code: MMs03416226
Type: Ionized
Formula: C25H35N5O+2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCC[NH+](CCC[NH3+])C
C)C
InChI:   InChI=1/C25H33N5O/c1-4-30(13-5-10-26)14-6-11-27-25-22-16-21-20-15-18(31-3)7-8-23(20)29-24(21)17(2)19(22)9-12-28-25/h7-9,12,15-16,29H,4-6,10-11,13-14,26H2,1-3H3,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -4.73099  SlogP: 2.52512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714311  Sterimol/B1: 2.36624  Sterimol/B2: 7.62507  Sterimol/B3: 7.71306
  Sterimol/B4: 7.79199  Sterimol/L: 18.9192 
 
 Surface and Volume Properties
  Accessible surface: 782.516  Positive charged surface: 607.415  Negative charged surface: 154.165  Volume: 443.125
  Hydrophobic surface: 614.222  Hydrophilic surface: 168.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03416225
PUBCHEM-ZINC05850041