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COMGENEX-ZINC06869027

 MMsINC code: MMs01217448
Type: Neutral
Formula: C22H29N2O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](CC)C2CNC(=O)Cc1ccccc1
InChI:   InChI=1/C22H28N2O3/c1-4-24-11-10-17-13-20(26-2)21(27-3)14-18(17)19(24)15-23-22(25)12-16-8-6-5-7-9-16/h5-9,13-14,19H,4,10-12,15H2,1-3H3,(H,23,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -3.84572  SlogP: 1.66014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248602  Sterimol/B1: 2.35599  Sterimol/B2: 4.07012  Sterimol/B3: 5.28257
  Sterimol/B4: 9.34064  Sterimol/L: 16.3601 
 
 Surface and Volume Properties
  Accessible surface: 657.787  Positive charged surface: 508.775  Negative charged surface: 149.012  Volume: 382.125
  Hydrophobic surface: 596.491  Hydrophilic surface: 61.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01217449
COMGENEX-ZINC06869027