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NCID-ZINC00183338

MMsINC code: MMs02213673

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C12H17NO/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-5H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.158 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.60928	SlogP: 1.56127	Reactive groups: 0

Topological Properties
Globularity: 0.0769797	Sterimol/B1: 2.97811	Sterimol/B2: 3.54808	Sterimol/B3: 3.54887
Sterimol/B4: 3.75218	Sterimol/L: 13.4023

Surface and Volume Properties
Accessible surface: 425.272	Positive charged surface: 316.497	Negative charged surface: 108.775	Volume: 206.625
Hydrophobic surface: 410.573	Hydrophilic surface: 14.699

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02213674
NCID-ZINC00183338