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MMsINC code: MMs00904691

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)CCCCNCc1ccccc1)CC

InChI:

InChI=1/C14H21NO2/c1-2-17-14(16)10-6-7-11-15-12-13-8-4-3-5-9-13/h3-5,8-9,15H,2,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4178 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.14622	SlogP: 2.776	Reactive groups: 1

Topological Properties
Globularity: 0.037076	Sterimol/B1: 2.28865	Sterimol/B2: 3.57071	Sterimol/B3: 3.81544
Sterimol/B4: 4.13415	Sterimol/L: 19.4713

Surface and Volume Properties
Accessible surface: 540.491	Positive charged surface: 382.835	Negative charged surface: 157.656	Volume: 255.75
Hydrophobic surface: 454.826	Hydrophilic surface: 85.665

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

MMs00904692
CHEMDIV-ZINC03028190