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CHEMDIV-ZINC04675451

 MMsINC code: MMs00941420
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C25H29N3O2/c1-2-30-20-12-10-19(11-13-20)24-18-22(21-8-3-4-9-23(21)27-24)25(29)26-14-7-17-28-15-5-6-16-28/h3-4,8-13,18H,2,5-7,14-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.54436  SlogP: 4.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205971  Sterimol/B1: 2.3636  Sterimol/B2: 3.19581  Sterimol/B3: 3.52651
  Sterimol/B4: 14.7394  Sterimol/L: 18.1945 
 
 Surface and Volume Properties
  Accessible surface: 753.171  Positive charged surface: 514.728  Negative charged surface: 227.064  Volume: 411.25
  Hydrophobic surface: 664.419  Hydrophilic surface: 88.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00941421
CHEMDIV-ZINC04675451