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KEYORGANICS-ZINC04038421

 MMsINC code: MMs02117893
Type: Neutral
Formula: C24H34N2O2
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2cc(C(C)C)c(O)c(c2)C(C)C)cc1
InChI:   InChI=1/C24H34N2O2/c1-17(2)22-14-19(15-23(18(3)4)24(22)27)16-25-10-12-26(13-11-25)20-6-8-21(28-5)9-7-20/h6-9,14-15,17-18,27H,10-13,16H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -5.19717  SlogP: 5.2362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100069  Sterimol/B1: 2.47207  Sterimol/B2: 2.73758  Sterimol/B3: 5.9438
  Sterimol/B4: 9.01932  Sterimol/L: 18.3652 
 
 Surface and Volume Properties
  Accessible surface: 701.015  Positive charged surface: 532.508  Negative charged surface: 168.507  Volume: 406.375
  Hydrophobic surface: 563.191  Hydrophilic surface: 137.824
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02117894
KEYORGANICS-ZINC04038421