MMsINC Database Search


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MMsINC code: MMs02391743

Type: Neutral
Formula: C₁₀H₂₂N₂O₂

SMILES:

OC1CCCN(CCO)C1CN(C)C

InChI:

InChI=1/C10H22N2O2/c1-11(2)8-9-10(14)4-3-5-12(9)6-7-13/h9-10,13-14H,3-8H2,1-2H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9187 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: 0.46638	SlogP: -0.6344	Reactive groups: 0

Topological Properties
Globularity: 0.190116	Sterimol/B1: 2.11565	Sterimol/B2: 4.09114	Sterimol/B3: 4.817
Sterimol/B4: 5.56017	Sterimol/L: 10.9993

Surface and Volume Properties
Accessible surface: 425.51	Positive charged surface: 388.058	Negative charged surface: 37.4522	Volume: 214.5
Hydrophobic surface: 341.234	Hydrophilic surface: 84.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02391744
NCID-ZINC04578899