MMsINC Database Search


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MMsINC code: MMs00533024

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=CC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9758 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -1.59774	SlogP: 2.3639	Reactive groups: 1

Topological Properties
Globularity: 0.133809	Sterimol/B1: 2.97636	Sterimol/B2: 3.09076	Sterimol/B3: 4.00998
Sterimol/B4: 4.75505	Sterimol/L: 13.5574

Surface and Volume Properties
Accessible surface: 430.856	Positive charged surface: 294.388	Negative charged surface: 136.468	Volume: 217
Hydrophobic surface: 367.665	Hydrophilic surface: 63.191

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

MMs00533025
CHEMBLOCK-ZINC02579305