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MMsINC code: MMs02380885

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)C)C1CN(CC=C1c1ccccc1)C

InChI:

InChI=1/C14H17NO2/c1-11(16)17-14-10-15(2)9-8-13(14)12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7025 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.33611	SlogP: 1.9471	Reactive groups: 0

Topological Properties
Globularity: 0.0944273	Sterimol/B1: 2.43296	Sterimol/B2: 3.14315	Sterimol/B3: 3.30668
Sterimol/B4: 7.618	Sterimol/L: 12.8869

Surface and Volume Properties
Accessible surface: 444.447	Positive charged surface: 323.195	Negative charged surface: 121.253	Volume: 237
Hydrophobic surface: 395.248	Hydrophilic surface: 49.199

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

MMs02380886
NCID-ZINC03634821