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MAYBRIDGE-ZINC03138749

 MMsINC code: MMs02161715
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C21H26N2O3/c1-25-20-8-7-16(13-21(20)26-2)9-11-22-14-18(24)15-23-12-10-17-5-3-4-6-19(17)23/h3-8,10,12-13,18,22,24H,9,11,14-15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.03893  SlogP: 2.09187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279135  Sterimol/B1: 2.66051  Sterimol/B2: 2.80004  Sterimol/B3: 4.01614
  Sterimol/B4: 7.24271  Sterimol/L: 20.5488 
 
 Surface and Volume Properties
  Accessible surface: 685.765  Positive charged surface: 503.789  Negative charged surface: 175.735  Volume: 369.375
  Hydrophobic surface: 604.662  Hydrophilic surface: 81.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02161714
MAYBRIDGE-ZINC03138749