MMsINC Database Search


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MMsINC code: MMs00738112

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

Oc1ccccc1CN1CCCC1

InChI:

InChI=1/C11H15NO/c13-11-6-2-1-5-10(11)9-12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2664 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.44676	SlogP: 2.2544	Reactive groups: 0

Topological Properties
Globularity: 0.128748	Sterimol/B1: 2.43689	Sterimol/B2: 3.15417	Sterimol/B3: 3.68834
Sterimol/B4: 5.64588	Sterimol/L: 12.0886

Surface and Volume Properties
Accessible surface: 390.844	Positive charged surface: 288.58	Negative charged surface: 102.264	Volume: 191
Hydrophobic surface: 343.724	Hydrophilic surface: 47.12

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

MMs00738113
CHEMBRIDGE-ZINC02897658