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OTAVA-ZINC05032029

 MMsINC code: MMs02588142
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O3/c1-18-3-7-20(8-4-18)17-22(26-23(28)21-9-5-19(2)6-10-21)24(29)25-11-12-27-13-15-30-16-14-27/h3-10,17H,11-16H2,1-2H3,(H,25,29)(H,26,28)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.18006  SlogP: 2.52274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304361  Sterimol/B1: 2.51551  Sterimol/B2: 2.63356  Sterimol/B3: 3.90043
  Sterimol/B4: 11.2059  Sterimol/L: 19.5643 
 
 Surface and Volume Properties
  Accessible surface: 734.087  Positive charged surface: 498.577  Negative charged surface: 235.509  Volume: 409.625
  Hydrophobic surface: 654.445  Hydrophilic surface: 79.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02588143
OTAVA-ZINC05032029