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IBS-ZINC02098689

 MMsINC code: MMs01784365
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCCCC)C1=O)C
InChI:   InChI=1/C22H29N3O3/c1-4-5-6-7-11-24-14-19(26)25-12-10-16-17-13-15(28-3)8-9-18(17)23-20(16)22(25,2)21(24)27/h8-9,13,23H,4-7,10-12,14H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.71936  SlogP: 3.51037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967817  Sterimol/B1: 2.65484  Sterimol/B2: 3.13756  Sterimol/B3: 5.06807
  Sterimol/B4: 9.41831  Sterimol/L: 17.5838 
 
 Surface and Volume Properties
  Accessible surface: 669.15  Positive charged surface: 498.184  Negative charged surface: 165.849  Volume: 381
  Hydrophobic surface: 552.675  Hydrophilic surface: 116.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.