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ENAMINE-ZINC06865443

 MMsINC code: MMs01707738
Type: Neutral
Formula: C25H36N3O3+
SMILES:   O(CC(=O)N(CC(=O)NC(C)C)CC)c1ccc2c(cccc2)c1C[NH+]1CCCCC1
InChI:   InChI=1/C25H35N3O3/c1-4-28(17-24(29)26-19(2)3)25(30)18-31-23-13-12-20-10-6-7-11-21(20)22(23)16-27-14-8-5-9-15-27/h6-7,10-13,19H,4-5,8-9,14-18H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -5.13513  SlogP: 2.4269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701911  Sterimol/B1: 2.5099  Sterimol/B2: 2.75838  Sterimol/B3: 4.78967
  Sterimol/B4: 10.6386  Sterimol/L: 20.1568 
 
 Surface and Volume Properties
  Accessible surface: 746.363  Positive charged surface: 530.892  Negative charged surface: 204.822  Volume: 445.875
  Hydrophobic surface: 630.248  Hydrophilic surface: 116.115
 
 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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Ions/Tautomers related molecules


MMs01707739
ENAMINE-ZINC06865443