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IBS-ZINC06664103

 MMsINC code: MMs01963450
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C(NC(C(=O)N1CCC2(NCCc3[nH]cnc23)CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H27N5O2/c1-16(28-22(30)19-7-6-17-4-2-3-5-18(17)14-19)23(31)29-12-9-24(10-13-29)21-20(8-11-27-24)25-15-26-21/h2-7,14-16,27H,8-13H2,1H3,(H,25,26)(H,28,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -4.98383  SlogP: 2.65627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449073  Sterimol/B1: 2.26468  Sterimol/B2: 2.54016  Sterimol/B3: 4.79606
  Sterimol/B4: 5.72988  Sterimol/L: 21.9042 
 
 Surface and Volume Properties
  Accessible surface: 690.62  Positive charged surface: 468.817  Negative charged surface: 211.477  Volume: 403.5
  Hydrophobic surface: 554.54  Hydrophilic surface: 136.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01963451
IBS-ZINC06664103