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PHARMEK-ZINC01215823

 MMsINC code: MMs02618561
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C(OC)Cn1c2c(CCCC2NCc2ccccc2)c2cc(ccc12)C)C
InChI:   InChI=1/C24H30N2O2/c1-17-12-13-22-20(14-17)19-10-7-11-21(25-15-18-8-5-4-6-9-18)24(19)26(22)16-23(27-2)28-3/h4-6,8-9,12-14,21,23,25H,7,10-11,15-16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.45745  SlogP: 5.36409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204626  Sterimol/B1: 2.84135  Sterimol/B2: 5.35928  Sterimol/B3: 5.98258
  Sterimol/B4: 6.20361  Sterimol/L: 16.5367 
 
 Surface and Volume Properties
  Accessible surface: 657.101  Positive charged surface: 468.357  Negative charged surface: 183.46  Volume: 391.125
  Hydrophobic surface: 636.804  Hydrophilic surface: 20.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02618562
PHARMEK-ZINC01215823