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PUBCHEM-ZINC03871740

 MMsINC code: MMs03080669
Type: Ionized
Formula: C27H27N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC1[NH+](CCC1)C)cccc2)c1c2c([nH]c
1)cccc2
InChI:   InChI=1/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.539 g/mol  logS: -5.46152  SlogP: 3.0234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158023  Sterimol/B1: 2.57244  Sterimol/B2: 6.04597  Sterimol/B3: 7.05612
  Sterimol/B4: 7.77349  Sterimol/L: 15.7728 
 
 Surface and Volume Properties
  Accessible surface: 720.542  Positive charged surface: 477.287  Negative charged surface: 237.011  Volume: 434.5
  Hydrophobic surface: 512.815  Hydrophilic surface: 207.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03080668
PUBCHEM-ZINC03871740