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ENAMINE-ZINC02203998

 MMsINC code: MMs01248517
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1623 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: 0.23532  Sterimol/B1: 3.13579  Sterimol/B2: 3.62639  Sterimol/B3: 7.11347
  Sterimol/B4: 10.1658  Sterimol/L: 15.4841 
 
 Surface and Volume Properties
  Accessible surface: 686.764  Positive charged surface: 493.515  Negative charged surface: 193.249  Volume: 441.875
  Hydrophobic surface: 543.593  Hydrophilic surface: 143.171
 
 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


MMs01248518
ENAMINE-ZINC02203998