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ENAMINE-ZINC03250282

 MMsINC code: MMs01330276
Type: Neutral
Formula: C25H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]C(C(=O)Nc1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C25H28N2O3/c1-17-10-11-18(2)21(14-17)27-25(28)24(20-8-6-5-7-9-20)26-16-19-12-13-22(29-3)23(15-19)30-4/h5-15,24,26H,16H2,1-4H3,(H,27,28)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.60047  SlogP: 4.12594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659716  Sterimol/B1: 2.0462  Sterimol/B2: 3.07893  Sterimol/B3: 5.07105
  Sterimol/B4: 11.1232  Sterimol/L: 18.6904 
 
 Surface and Volume Properties
  Accessible surface: 746.29  Positive charged surface: 518.826  Negative charged surface: 227.463  Volume: 423
  Hydrophobic surface: 689.737  Hydrophilic surface: 56.553
 
 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


MMs01330277
ENAMINE-ZINC03250282