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NANOSIN-ZINC01879098

 MMsINC code: MMs02199376
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C24H27N3O2/c1-3-27(4-2)16-15-25-24(29)19-9-12-20(13-10-19)26-17-22-21-8-6-5-7-18(21)11-14-23(22)28/h5-14,17,28H,3-4,15-16H2,1-2H3,(H,25,29)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.52399  SlogP: 4.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165236  Sterimol/B1: 3.02968  Sterimol/B2: 3.5628  Sterimol/B3: 4.24411
  Sterimol/B4: 6.23055  Sterimol/L: 21.5469 
 
 Surface and Volume Properties
  Accessible surface: 723.544  Positive charged surface: 457.114  Negative charged surface: 255.616  Volume: 398.375
  Hydrophobic surface: 586.321  Hydrophilic surface: 137.223
 
 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


MMs02199377
NANOSIN-ZINC01879098