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ENAMINE-ZINC02204000

 MMsINC code: MMs01248519
Type: Neutral
Formula: C25H34N3O3+
SMILES:   O(CC(N(C(=O)Cn1c2c([nH+]c1CCCO)cccc2)c1c(cccc1C)CC)C)C
InChI:   InChI=1/C25H33N3O3/c1-5-20-11-8-10-18(2)25(20)28(19(3)17-31-4)24(30)16-27-22-13-7-6-12-21(22)26-23(27)14-9-15-29/h6-8,10-13,19,29H,5,9,14-17H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.73673  SlogP: 3.58556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254673  Sterimol/B1: 2.58641  Sterimol/B2: 5.20685  Sterimol/B3: 7.04941
  Sterimol/B4: 8.01723  Sterimol/L: 14.8591 
 
 Surface and Volume Properties
  Accessible surface: 688.661  Positive charged surface: 487.251  Negative charged surface: 201.41  Volume: 443.5
  Hydrophobic surface: 547.557  Hydrophilic surface: 141.104
 
 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


MMs01248520
ENAMINE-ZINC02204000