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ENAMINE-ZINC03281960

 MMsINC code: MMs01348455
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]C(C(=O)Nc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C25H28N2O3/c1-18(26-16-15-19-13-14-23(29-2)24(17-19)30-3)25(28)27-22-12-8-7-11-21(22)20-9-5-4-6-10-20/h4-14,17-18,26H,15-16H2,1-3H3,(H,27,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -6.01324  SlogP: 3.50387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875944  Sterimol/B1: 2.54161  Sterimol/B2: 4.86078  Sterimol/B3: 6.53492
  Sterimol/B4: 7.06388  Sterimol/L: 19.8229 
 
 Surface and Volume Properties
  Accessible surface: 752.917  Positive charged surface: 527.708  Negative charged surface: 224.646  Volume: 419.625
  Hydrophobic surface: 674.262  Hydrophilic surface: 78.655
 
 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


MMs01348456
ENAMINE-ZINC03281960