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AURORAFEINCHEMIE-ZINC04811657

 MMsINC code: MMs00471134
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C)c1cc(N2CC[NH+](CC2C)CC(=O)N2CCc3[nH]c4c(c3C2)cccc4)ccc1
InChI:   InChI=1/C25H30N4O2/c1-18-15-27(12-13-29(18)19-6-5-7-20(14-19)31-2)17-25(30)28-11-10-24-22(16-28)21-8-3-4-9-23(21)26-24/h3-9,14,18,26H,10-13,15-17H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.17339  SlogP: 2.12117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689789  Sterimol/B1: 2.4721  Sterimol/B2: 4.29635  Sterimol/B3: 5.15358
  Sterimol/B4: 8.08016  Sterimol/L: 21.5322 
 
 Surface and Volume Properties
  Accessible surface: 737.422  Positive charged surface: 547.089  Negative charged surface: 184.28  Volume: 422.75
  Hydrophobic surface: 630.306  Hydrophilic surface: 107.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00471133
AURORAFEINCHEMIE-ZINC04811657