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IFLAB-ZINC04315071

 MMsINC code: MMs02039178
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(Nc1c(cc(cc1C)C)C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H28N4O/c1-15-12-16(2)22(17(3)13-15)26-21(28)14-27-10-8-18(9-11-27)23-24-19-6-4-5-7-20(19)25-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,25)(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -4.76316  SlogP: 2.88916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473214  Sterimol/B1: 2.43613  Sterimol/B2: 2.88673  Sterimol/B3: 5.22523
  Sterimol/B4: 6.24695  Sterimol/L: 21.8757 
 
 Surface and Volume Properties
  Accessible surface: 700.724  Positive charged surface: 474.224  Negative charged surface: 226.5  Volume: 392.5
  Hydrophobic surface: 622.217  Hydrophilic surface: 78.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02039177
IFLAB-ZINC04315071