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MMsINC code: MMs01936228

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C18H22N2O2/c1-22-15-8-7-14-11-17(20-16(14)12-15)18(21)19-10-9-13-5-3-2-4-6-13/h5,7-8,11-12,20H,2-4,6,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4849 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.99156	SlogP: 3.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0273124	Sterimol/B1: 2.591	Sterimol/B2: 3.31638	Sterimol/B3: 3.59751
Sterimol/B4: 5.48348	Sterimol/L: 20.1456

Surface and Volume Properties
Accessible surface: 581.969	Positive charged surface: 404.578	Negative charged surface: 171.856	Volume: 301.625
Hydrophobic surface: 491.565	Hydrophilic surface: 90.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.