MMsINC Database Search


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MMsINC code: MMs00085325

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC(O)CN1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO2/c1-12-4-6-14(7-5-12)17-11-13(16)10-15-8-2-3-9-15/h4-7,13,16H,2-3,8-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4867 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.15691	SlogP: 1.83052	Reactive groups: 0

Topological Properties
Globularity: 0.0373269	Sterimol/B1: 2.8408	Sterimol/B2: 3.08743	Sterimol/B3: 4.09263
Sterimol/B4: 4.56731	Sterimol/L: 16.7389

Surface and Volume Properties
Accessible surface: 510.841	Positive charged surface: 367.762	Negative charged surface: 143.079	Volume: 250.875
Hydrophobic surface: 460.577	Hydrophilic surface: 50.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00085326
ASINEX-ZINC00177590