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COMGENEX-ZINC06765195

 MMsINC code: MMs01200660
Type: Neutral
Formula: C24H31N4O3+
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+](C)C)c1ccc(cc1)C
InChI:   InChI=1/C24H30N4O3/c1-17-9-11-19(12-10-17)20-16-22(31-27-20)24(30)26-21(15-18-7-5-4-6-8-18)23(29)25-13-14-28(2)3/h4-12,21-22H,13-16H2,1-3H3,(H,25,29)(H,26,30)/p+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.47003  SlogP: 0.47619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478405  Sterimol/B1: 3.12696  Sterimol/B2: 3.428  Sterimol/B3: 4.17334
  Sterimol/B4: 9.92118  Sterimol/L: 21.2447 
 
 Surface and Volume Properties
  Accessible surface: 772.302  Positive charged surface: 540.394  Negative charged surface: 231.908  Volume: 430.5
  Hydrophobic surface: 625.297  Hydrophilic surface: 147.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01200661
COMGENEX-ZINC06765195