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IFLAB-ZINC02966310

 MMsINC code: MMs02004039
Type: Neutral
Formula: C23H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(cc1)CC)CCCC2
InChI:   InChI=1/C23H29N2O3/c1-4-17-8-11-19(12-9-17)24-16-23(26,25-14-6-5-7-22(24)25)18-10-13-20(27-2)21(15-18)28-3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.73973  SlogP: 3.96497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221038  Sterimol/B1: 2.03464  Sterimol/B2: 4.4436  Sterimol/B3: 5.11459
  Sterimol/B4: 9.17159  Sterimol/L: 16.1876 
 
 Surface and Volume Properties
  Accessible surface: 668.739  Positive charged surface: 515.463  Negative charged surface: 153.275  Volume: 385.625
  Hydrophobic surface: 581.962  Hydrophilic surface: 86.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.