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PUBCHEM-ZINC06001886

 MMsINC code: MMs03484273
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1c2cc(ccc2OC1)C1N(C2(CCN(CC2)C)C(=O)NC2CCCC2)C(=O)C1
InChI:   InChI=1/C22H29N3O4/c1-24-10-8-22(9-11-24,21(27)23-16-4-2-3-5-16)25-17(13-20(25)26)15-6-7-18-19(12-15)29-14-28-18/h6-7,12,16-17H,2-5,8-11,13-14H2,1H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -2.98964  SlogP: 2.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175663  Sterimol/B1: 2.48371  Sterimol/B2: 3.69056  Sterimol/B3: 5.3005
  Sterimol/B4: 11.4519  Sterimol/L: 14.002 
 
 Surface and Volume Properties
  Accessible surface: 625.747  Positive charged surface: 438.441  Negative charged surface: 147.779  Volume: 384.5
  Hydrophobic surface: 522.071  Hydrophilic surface: 103.676
 
 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


MMs03484274
PUBCHEM-ZINC06001886