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CHEMDIV-ZINC06860024

 MMsINC code: MMs01048256
Type: Neutral
Formula: C24H31N5O2
SMILES:   o1nc(c2c1cccc2)CNC(=O)NCCCN1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C24H31N5O2/c1-18-7-5-8-20(15-18)29-14-13-28(17-19(29)2)12-6-11-25-24(30)26-16-22-21-9-3-4-10-23(21)31-27-22/h3-5,7-10,15,19H,6,11-14,16-17H2,1-2H3,(H2,25,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -4.78956  SlogP: 3.80262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380791  Sterimol/B1: 2.11308  Sterimol/B2: 3.70435  Sterimol/B3: 4.7613
  Sterimol/B4: 8.12599  Sterimol/L: 22.4723 
 
 Surface and Volume Properties
  Accessible surface: 767.85  Positive charged surface: 524.235  Negative charged surface: 238.48  Volume: 424
  Hydrophobic surface: 637.071  Hydrophilic surface: 130.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01048257
CHEMDIV-ZINC06860024