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ENAMINE-ZINC03414383

 MMsINC code: MMs01428017
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(C)c1cc2c(cc1C(=O)NCC([NH+]1CCCC1)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C25H28N2O3/c1-29-21-11-9-18(10-12-21)23(27-13-5-6-14-27)17-26-25(28)22-15-19-7-3-4-8-20(19)16-24(22)30-2/h3-4,7-12,15-16,23H,5-6,13-14,17H2,1-2H3,(H,26,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.70343  SlogP: 3.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987411  Sterimol/B1: 2.27864  Sterimol/B2: 3.89757  Sterimol/B3: 4.61819
  Sterimol/B4: 11.3922  Sterimol/L: 17.9174 
 
 Surface and Volume Properties
  Accessible surface: 702.178  Positive charged surface: 525.852  Negative charged surface: 164.98  Volume: 413.875
  Hydrophobic surface: 647.86  Hydrophilic surface: 54.318
 
 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


MMs01428018
ENAMINE-ZINC03414383