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IBS-ZINC04954989

 MMsINC code: MMs01909120
Type: Ionized
Formula: C25H31N2O3+
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](CC)CC)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30N2O3/c1-5-26(6-2)15-16-27-22(19-11-7-17(3)8-12-19)21(24(29)25(27)30)23(28)20-13-9-18(4)10-14-20/h7-14,22,29H,5-6,15-16H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -5.33836  SlogP: 2.90194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160314  Sterimol/B1: 3.67025  Sterimol/B2: 4.78519  Sterimol/B3: 5.78778
  Sterimol/B4: 7.20302  Sterimol/L: 17.0935 
 
 Surface and Volume Properties
  Accessible surface: 701.586  Positive charged surface: 477.987  Negative charged surface: 223.599  Volume: 425.75
  Hydrophobic surface: 545.955  Hydrophilic surface: 155.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01909116
IBS-ZINC04954989