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MMsINC code: MMs01620055

Type: Neutral
Formula: C₁₈H₂₅NO₂

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CCCCC1CN(C)C

InChI:

InChI=1/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/b13-12+/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8726 kcal/mol

Physical Properties
Molecular Weight: 287.403 g/mol	logS: -3.51602	SlogP: 3.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0965297	Sterimol/B1: 1.969	Sterimol/B2: 3.71983	Sterimol/B3: 4.22429
Sterimol/B4: 8.83183	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 571.644	Positive charged surface: 406.781	Negative charged surface: 164.863	Volume: 307.5
Hydrophobic surface: 546.043	Hydrophilic surface: 25.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01620056
ENAMINE-ZINC05524384