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NCID-ZINC01671566

 MMsINC code: MMs02307591
Type: Neutral
Formula: C27H30N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C27H30N2O3/c30-27(24-12-6-10-21-7-4-5-11-23(21)24)26(29-15-19-32-20-16-29)25(22-8-2-1-3-9-22)28-13-17-31-18-14-28/h1-12,25-26H,13-20H2/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -5.71431  SlogP: 3.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300631  Sterimol/B1: 3.52746  Sterimol/B2: 4.38117  Sterimol/B3: 6.5729
  Sterimol/B4: 7.0969  Sterimol/L: 16.2812 
 
 Surface and Volume Properties
  Accessible surface: 655.852  Positive charged surface: 457.609  Negative charged surface: 188.884  Volume: 418
  Hydrophobic surface: 628.039  Hydrophilic surface: 27.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02307592
NCID-ZINC01671566