MMsINC Database Search


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MMsINC code: MMs02643898

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OC1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C13H19NO/c1-11-4-2-3-5-12(11)10-14-8-6-13(15)7-9-14/h2-5,13,15H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5928 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.08009	SlogP: 2.21812	Reactive groups: 0

Topological Properties
Globularity: 0.163485	Sterimol/B1: 2.138	Sterimol/B2: 2.69052	Sterimol/B3: 4.31998
Sterimol/B4: 6.37057	Sterimol/L: 12.5037

Surface and Volume Properties
Accessible surface: 428.847	Positive charged surface: 302.537	Negative charged surface: 126.31	Volume: 222.5
Hydrophobic surface: 372.207	Hydrophilic surface: 56.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02643899
PUBCHEM-ZINC00238396