MMsINC Database Search


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MMsINC code: MMs01738949

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O=C(C)C1CCCCC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H21NO2/c1-12(18)14-9-5-6-10-15(14)17-16(19)11-13-7-3-2-4-8-13/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,17,19)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0714 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.95704	SlogP: 2.49307	Reactive groups: 0

Topological Properties
Globularity: 0.0741413	Sterimol/B1: 2.48571	Sterimol/B2: 3.3574	Sterimol/B3: 3.44014
Sterimol/B4: 7.75786	Sterimol/L: 14.3539

Surface and Volume Properties
Accessible surface: 505.57	Positive charged surface: 332.828	Negative charged surface: 172.742	Volume: 267.625
Hydrophobic surface: 462.973	Hydrophilic surface: 42.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.