MMsINC Database Search


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MMsINC code: MMs01772978

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)CCCN(CC)CC

InChI:

InChI=1/C14H21NO2/c1-3-15(4-2)11-8-12-17-14(16)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1992 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.52069	SlogP: 2.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0411217	Sterimol/B1: 2.14994	Sterimol/B2: 2.41961	Sterimol/B3: 4.52142
Sterimol/B4: 6.28563	Sterimol/L: 15.8204

Surface and Volume Properties
Accessible surface: 519.549	Positive charged surface: 359.1	Negative charged surface: 160.449	Volume: 255.125
Hydrophobic surface: 437.433	Hydrophilic surface: 82.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01772979
IBS-ZINC01758042