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IFLAB-ZINC04568859

 MMsINC code: MMs02059474
Type: Neutral
Formula: C21H31N3O3
SMILES:   O1c2cc(ccc2OC1)C(N1CCN(CC1)C)CNC(=O)C1CCCCC1
InChI:   InChI=1/C21H31N3O3/c1-23-9-11-24(12-10-23)18(14-22-21(25)16-5-3-2-4-6-16)17-7-8-19-20(13-17)27-15-26-19/h7-8,13,16,18H,2-6,9-12,14-15H2,1H3,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -3.28525  SlogP: 2.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755087  Sterimol/B1: 2.86947  Sterimol/B2: 3.70264  Sterimol/B3: 4.09107
  Sterimol/B4: 10.1582  Sterimol/L: 17.4221 
 
 Surface and Volume Properties
  Accessible surface: 655.448  Positive charged surface: 536.783  Negative charged surface: 118.665  Volume: 373.625
  Hydrophobic surface: 567.403  Hydrophilic surface: 88.045
 
 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


MMs02059475
IFLAB-ZINC04568859