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CHEMDIV-ZINC05142994

 MMsINC code: MMs00991668
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H29N3O2/c1-20-8-5-6-11-23(20)26(31)24-12-7-15-29(24)19-25(30)27-22-13-16-28(17-14-22)18-21-9-3-2-4-10-21/h2-12,15,22H,13-14,16-19H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -4.8125  SlogP: 4.34112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785024  Sterimol/B1: 2.73564  Sterimol/B2: 3.00592  Sterimol/B3: 5.95675
  Sterimol/B4: 6.80301  Sterimol/L: 20.572 
 
 Surface and Volume Properties
  Accessible surface: 729.796  Positive charged surface: 473.933  Negative charged surface: 255.864  Volume: 424.25
  Hydrophobic surface: 657.152  Hydrophilic surface: 72.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00991669
CHEMDIV-ZINC05142994