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NCID-ZINC01602304

MMsINC code: MMs02255176

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OC1CCCCC1NC(C)C

InChI:

InChI=1/C9H19NO/c1-7(2)10-8-5-3-4-6-9(8)11/h7-11H,3-6H2,1-2H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.76528	SlogP: 1.2879	Reactive groups: 0

Topological Properties
Globularity: 0.19064	Sterimol/B1: 2.798	Sterimol/B2: 3.32182	Sterimol/B3: 4.05228
Sterimol/B4: 4.26617	Sterimol/L: 11.1628

Surface and Volume Properties
Accessible surface: 377.394	Positive charged surface: 292.438	Negative charged surface: 84.9562	Volume: 176.25
Hydrophobic surface: 286.812	Hydrophilic surface: 90.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02255177
NCID-ZINC01602304