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CHEMDIV-ZINC02912021

 MMsINC code: MMs00889565
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC1CCCCCC1)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H30N2O/c28-25(26-22-12-6-1-2-7-13-22)17-16-21-19-27(18-20-10-4-3-5-11-20)24-15-9-8-14-23(21)24/h3-5,8-11,14-15,19,22H,1-2,6-7,12-13,16-18H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.41257  SlogP: 5.72757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497851  Sterimol/B1: 2.57228  Sterimol/B2: 3.33945  Sterimol/B3: 5.13604
  Sterimol/B4: 8.1233  Sterimol/L: 20.0512 
 
 Surface and Volume Properties
  Accessible surface: 688.413  Positive charged surface: 456.979  Negative charged surface: 227.243  Volume: 397.375
  Hydrophobic surface: 632.368  Hydrophilic surface: 56.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.