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PUBCHEM-ZINC02457503

 MMsINC code: MMs02888138
Type: Neutral
Formula: C20H28N4O5
SMILES:   O1c2cc(C(N3CCN(CC3)C)C(=O)NC3CCCCC3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C20H28N4O5/c1-22-7-9-23(10-8-22)19(20(25)21-14-5-3-2-4-6-14)15-11-17-18(29-13-28-17)12-16(15)24(26)27/h11-12,14,19H,2-10,13H2,1H3,(H,21,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -3.6921  SlogP: 2.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182913  Sterimol/B1: 2.51954  Sterimol/B2: 2.56492  Sterimol/B3: 6.77873
  Sterimol/B4: 10.8263  Sterimol/L: 15.0752 
 
 Surface and Volume Properties
  Accessible surface: 636.826  Positive charged surface: 485.349  Negative charged surface: 151.477  Volume: 372.875
  Hydrophobic surface: 496.84  Hydrophilic surface: 139.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02888139
PUBCHEM-ZINC02457503