MMsINC Database Search


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MMsINC code: MMs00085328

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(Cc1ccccc1)CC(O)CN1CCCC1

InChI:

InChI=1/C14H21NO2/c16-14(10-15-8-4-5-9-15)12-17-11-13-6-2-1-3-7-13/h1-3,6-7,14,16H,4-5,8-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9162 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -1.74881	SlogP: 1.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0575493	Sterimol/B1: 2.808	Sterimol/B2: 3.04839	Sterimol/B3: 4.19055
Sterimol/B4: 4.29154	Sterimol/L: 16.6147

Surface and Volume Properties
Accessible surface: 509.395	Positive charged surface: 373.199	Negative charged surface: 136.195	Volume: 251.5
Hydrophobic surface: 464.556	Hydrophilic surface: 44.839

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

MMs00085329
ASINEX-ZINC00177592