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IBS-ZINC02136853

 MMsINC code: MMs01794026
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(CCO)C2=O)C
InChI:   InChI=1/C24H25N3O4/c1-24-22-21(16-8-3-5-9-18(16)25-22)17(15-7-4-6-10-19(15)31-2)13-27(24)20(29)14-26(11-12-28)23(24)30/h3-10,17,25,28H,11-14H2,1-2H3/t17-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.08464  SlogP: 2.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299359  Sterimol/B1: 2.14436  Sterimol/B2: 5.56389  Sterimol/B3: 6.39209
  Sterimol/B4: 7.42952  Sterimol/L: 14.1153 
 
 Surface and Volume Properties
  Accessible surface: 615.17  Positive charged surface: 429.808  Negative charged surface: 181.059  Volume: 393.375
  Hydrophobic surface: 502.367  Hydrophilic surface: 112.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.