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CHEMDIV-ZINC03670348

 MMsINC code: MMs00916543
Type: Neutral
Formula: C24H30N4O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C24H30N4O3/c1-2-18-10-12-19(13-11-18)28-23(30)26-21-9-4-3-8-20(21)24(28,31)22(29)25-14-7-17-27-15-5-6-16-27/h3-4,8-13,31H,2,5-7,14-17H2,1H3,(H,25,29)(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.93563  SlogP: 3.35977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109184  Sterimol/B1: 2.52164  Sterimol/B2: 3.16945  Sterimol/B3: 5.54661
  Sterimol/B4: 13.1902  Sterimol/L: 16.4283 
 
 Surface and Volume Properties
  Accessible surface: 722.268  Positive charged surface: 496.125  Negative charged surface: 226.143  Volume: 415.625
  Hydrophobic surface: 586.234  Hydrophilic surface: 136.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916544
CHEMDIV-ZINC03670348