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NCID-ZINC01556614

MMsINC code: MMs02220019

Type: Neutral
Formula: C₇H₁₆N₂O

SMILES:

OC(CN1CCNCC1)C

InChI:

InChI=1/C7H16N2O/c1-7(10)6-9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7099 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.218 g/mol	logS: 0.47112	SlogP: -0.7276	Reactive groups: 0

Topological Properties
Globularity: 0.138016	Sterimol/B1: 2.90626	Sterimol/B2: 3.64472	Sterimol/B3: 3.69935
Sterimol/B4: 3.83506	Sterimol/L: 11.0132

Surface and Volume Properties
Accessible surface: 351.403	Positive charged surface: 304.925	Negative charged surface: 46.478	Volume: 155.875
Hydrophobic surface: 251.856	Hydrophilic surface: 99.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02220020
NCID-ZINC01556614