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MMsINC code: MMs02124067

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1\C=C\CN(CC)CC

InChI:

InChI=1/C19H28N2O2/c1-3-20(4-2)14-8-12-18-13-9-15-21(18)19(22)23-16-17-10-6-5-7-11-17/h5-8,10-12,18H,3-4,9,13-16H2,1-2H3/b12-8+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7579 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.11235	SlogP: 3.952	Reactive groups: 0

Topological Properties
Globularity: 0.103174	Sterimol/B1: 2.36115	Sterimol/B2: 3.24163	Sterimol/B3: 4.38621
Sterimol/B4: 9.8149	Sterimol/L: 15.84

Surface and Volume Properties
Accessible surface: 624.438	Positive charged surface: 452.608	Negative charged surface: 171.83	Volume: 336.5
Hydrophobic surface: 538.44	Hydrophilic surface: 85.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02124068
KEYORGANICS-ZINC04108502