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CHEMDIV-ZINC00246265

 MMsINC code: MMs00845755
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C)c1ccc(cc1)C(N(CC)CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H30N2O2/c1-4-21(5-2)18(15-11-13-17(23-3)14-12-15)19(22)20-16-9-7-6-8-10-16/h11-14,16,18H,4-10H2,1-3H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -3.60484  SlogP: 3.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103369  Sterimol/B1: 2.42603  Sterimol/B2: 2.58901  Sterimol/B3: 5.11052
  Sterimol/B4: 9.02176  Sterimol/L: 14.8619 
 
 Surface and Volume Properties
  Accessible surface: 586.136  Positive charged surface: 461.225  Negative charged surface: 124.911  Volume: 334.25
  Hydrophobic surface: 522.955  Hydrophilic surface: 63.181
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00845756
CHEMDIV-ZINC00246265