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MMsINC code: MMs02649597

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O1C(CN(CC1C)CCc1ccccc1)C

InChI:

InChI=1/C14H21NO/c1-12-10-15(11-13(2)16-12)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1179 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.2637	SlogP: 2.33827	Reactive groups: 0

Topological Properties
Globularity: 0.100666	Sterimol/B1: 2.38737	Sterimol/B2: 3.12205	Sterimol/B3: 3.94769
Sterimol/B4: 6.11332	Sterimol/L: 14.7215

Surface and Volume Properties
Accessible surface: 470.16	Positive charged surface: 334.365	Negative charged surface: 135.795	Volume: 242.375
Hydrophobic surface: 417.057	Hydrophilic surface: 53.103

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

MMs02649598
PUBCHEM-ZINC00279206