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COMGENEX-ZINC06871135

 MMsINC code: MMs01218591
Type: Neutral
Formula: C23H32N3O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccccc1C)C2CNC(=O)NCC
InChI:   InChI=1/C23H31N3O3/c1-5-24-23(27)25-14-20-19-13-22(29-4)21(28-3)12-17(19)10-11-26(20)15-18-9-7-6-8-16(18)2/h6-9,12-13,20H,5,10-11,14-15H2,1-4H3,(H2,24,25,27)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.09939  SlogP: 2.37549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208162  Sterimol/B1: 2.54548  Sterimol/B2: 3.20769  Sterimol/B3: 6.00364
  Sterimol/B4: 9.0248  Sterimol/L: 16.5978 
 
 Surface and Volume Properties
  Accessible surface: 671.797  Positive charged surface: 530.914  Negative charged surface: 140.884  Volume: 411.25
  Hydrophobic surface: 592.082  Hydrophilic surface: 79.715
 
 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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Ions/Tautomers related molecules


MMs01218592
COMGENEX-ZINC06871135