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NCID-ZINC01654681

 MMsINC code: MMs02293353
Type: Ionized
Formula: C25H35N5O+2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCC[NH+](CCC[NH3+])
C)C
InChI:   InChI=1/C25H33N5O/c1-16-19-9-12-28-25(27-11-6-14-30(3)13-5-10-26)23(19)17(2)22-20-15-18(31-4)7-8-21(20)29-24(16)22/h7-9,12,15,29H,5-6,10-11,13-14,26H2,1-4H3,(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -4.8777  SlogP: 2.44344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175644  Sterimol/B1: 2.98246  Sterimol/B2: 3.48956  Sterimol/B3: 3.88453
  Sterimol/B4: 11.8358  Sterimol/L: 21.2768 
 
 Surface and Volume Properties
  Accessible surface: 763.94  Positive charged surface: 608.361  Negative charged surface: 136.36  Volume: 444.25
  Hydrophobic surface: 596.159  Hydrophilic surface: 167.781
 
 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:


MMs02293352
NCID-ZINC01654681