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CHEMSTAR-ZINC04525215

 MMsINC code: MMs01114914
Type: Neutral
Formula: C27H29N3
SMILES:   [nH]1cc(c2c1cccc2)CCN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)30-19-17-29(18-20-30)16-15-24-21-28-26-14-8-7-13-25(24)26/h1-14,21,27-28H,15-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -5.19023  SlogP: 5.21307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921634  Sterimol/B1: 2.12164  Sterimol/B2: 3.12984  Sterimol/B3: 5.61107
  Sterimol/B4: 9.09947  Sterimol/L: 18.2864 
 
 Surface and Volume Properties
  Accessible surface: 705.026  Positive charged surface: 457.054  Negative charged surface: 243.025  Volume: 418.375
  Hydrophobic surface: 656.764  Hydrophilic surface: 48.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01114915
CHEMSTAR-ZINC04525215