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MMsINC code: MMs00084299

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

OC(C(N)Cc1ccccc1)(CC=C)CC=C

InChI:

InChI=1/C15H21NO/c1-3-10-15(17,11-4-2)14(16)12-13-8-6-5-7-9-13/h3-9,14,17H,1-2,10-12,16H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0805 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -2.29193	SlogP: 2.43967	Reactive groups: 0

Topological Properties
Globularity: 0.133941	Sterimol/B1: 2.49019	Sterimol/B2: 2.52249	Sterimol/B3: 4.77262
Sterimol/B4: 7.39087	Sterimol/L: 14.1081

Surface and Volume Properties
Accessible surface: 478.968	Positive charged surface: 291.884	Negative charged surface: 187.084	Volume: 257.75
Hydrophobic surface: 352.879	Hydrophilic surface: 126.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00084300
ASINEX-ZINC00173965