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CHEMDIV-ZINC04568866

 MMsINC code: MMs00937910
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(NC1CCCC1)C(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C27H30N2O/c30-27(28-25-18-10-11-19-25)26(24-16-8-3-9-17-24)29(20-22-12-4-1-5-13-22)21-23-14-6-2-7-15-23/h1-9,12-17,25-26H,10-11,18-21H2,(H,28,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -5.92062  SlogP: 6.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12423  Sterimol/B1: 2.10367  Sterimol/B2: 3.22188  Sterimol/B3: 4.26366
  Sterimol/B4: 11.1366  Sterimol/L: 16.3358 
 
 Surface and Volume Properties
  Accessible surface: 648.858  Positive charged surface: 414.063  Negative charged surface: 234.795  Volume: 417.5
  Hydrophobic surface: 626.285  Hydrophilic surface: 22.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00937911
CHEMDIV-ZINC04568866