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IFLAB-ZINC04854541

 MMsINC code: MMs02066765
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(C)c1cc(NC(=O)N2CCn3c(ccc3)C2c2ccc(cc2)C)ccc1
InChI:   InChI=1/C22H23N3O2/c1-16-8-10-17(11-9-16)21-20-7-4-12-24(20)13-14-25(21)22(26)23-18-5-3-6-19(15-18)27-2/h3-12,15,21H,13-14H2,1-2H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.02129  SlogP: 4.80412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108643  Sterimol/B1: 2.19068  Sterimol/B2: 3.24471  Sterimol/B3: 5.21875
  Sterimol/B4: 10.1565  Sterimol/L: 15.4507 
 
 Surface and Volume Properties
  Accessible surface: 634.25  Positive charged surface: 412.47  Negative charged surface: 221.78  Volume: 358.75
  Hydrophobic surface: 571.592  Hydrophilic surface: 62.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.