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IFLAB-ZINC05267926

 MMsINC code: MMs02088735
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)Cc1ccc(cc1C)C
InChI:   InChI=1/C20H25N3O2S/c1-4-23-8-7-15-16(11-23)26-20(18(15)19(21)25)22-17(24)10-14-6-5-12(2)9-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,21,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=87.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.11676  SlogP: 3.28938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602059  Sterimol/B1: 2.21361  Sterimol/B2: 3.58135  Sterimol/B3: 4.81243
  Sterimol/B4: 9.63939  Sterimol/L: 17.7739 
 
 Surface and Volume Properties
  Accessible surface: 656.053  Positive charged surface: 444.187  Negative charged surface: 211.866  Volume: 359.875
  Hydrophobic surface: 507.82  Hydrophilic surface: 148.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02088736
IFLAB-ZINC05267926