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ASINEX-ZINC04511217

MMsINC code: MMs00345874

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(C)c1ccccc1CCCN

InChI:

InChI=1/C10H15NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,4,6,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7878 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.36342	SlogP: 1.58647	Reactive groups: 0

Topological Properties
Globularity: 0.0860567	Sterimol/B1: 2.46777	Sterimol/B2: 2.99425	Sterimol/B3: 3.01248
Sterimol/B4: 7.44396	Sterimol/L: 11.8873

Surface and Volume Properties
Accessible surface: 394.326	Positive charged surface: 301.56	Negative charged surface: 92.7656	Volume: 181.625
Hydrophobic surface: 325.257	Hydrophilic surface: 69.069

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

MMs00345875
ASINEX-ZINC04511217