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PUBCHEM-ZINC06417942

 MMsINC code: MMs03719123
Type: Neutral
Formula: C24H29N3O
SMILES:   O(CCN(CC)CC)c1cc2c(cc1)C(NCC2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C24H29N3O/c1-3-27(4-2)13-14-28-22-7-8-23-19(16-22)10-12-26-24(23)20-5-6-21-17-25-11-9-18(21)15-20/h5-9,11,15-17,24,26H,3-4,10,12-14H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -4.29958  SlogP: 4.28597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834219  Sterimol/B1: 3.24688  Sterimol/B2: 3.92687  Sterimol/B3: 4.37432
  Sterimol/B4: 9.05005  Sterimol/L: 17.4572 
 
 Surface and Volume Properties
  Accessible surface: 683.083  Positive charged surface: 500.96  Negative charged surface: 170.814  Volume: 388
  Hydrophobic surface: 605.839  Hydrophilic surface: 77.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03719124
PUBCHEM-ZINC06417942