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IBS-ZINC04040513

 MMsINC code: MMs01876789
Type: Neutral
Formula: C19H25NO
SMILES:   O(C(C)C)c1ccc(cc1)C(CCN)c1ccc(cc1)C
InChI:   InChI=1/C19H25NO/c1-14(2)21-18-10-8-17(9-11-18)19(12-13-20)16-6-4-15(3)5-7-16/h4-11,14,19H,12-13,20H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.13422  SlogP: 4.26292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1097  Sterimol/B1: 2.47503  Sterimol/B2: 3.80211  Sterimol/B3: 4.23119
  Sterimol/B4: 9.59926  Sterimol/L: 15.4143 
 
 Surface and Volume Properties
  Accessible surface: 575.872  Positive charged surface: 395.027  Negative charged surface: 180.845  Volume: 311.125
  Hydrophobic surface: 461.135  Hydrophilic surface: 114.737
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01876790
IBS-ZINC04040513