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ENAMINE-ZINC03254737

 MMsINC code: MMs01332812
Type: Ionized
Formula: C27H28N3O4+
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(OCC[NH+](CC)CC)=
O
InChI:   InChI=1/C27H27N3O4/c1-3-30(4-2)15-17-34-27(32)19-11-13-20(14-12-19)28-26(31)22-18-24(25-10-7-16-33-25)29-23-9-6-5-8-21(22)23/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.538 g/mol  logS: -6.81569  SlogP: 3.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837356  Sterimol/B1: 4.58517  Sterimol/B2: 5.10327  Sterimol/B3: 6.28458
  Sterimol/B4: 8.33911  Sterimol/L: 19.8808 
 
 Surface and Volume Properties
  Accessible surface: 797.927  Positive charged surface: 482.008  Negative charged surface: 310.734  Volume: 454.25
  Hydrophobic surface: 642.936  Hydrophilic surface: 154.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01332811
ENAMINE-ZINC03254737