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MMsINC code: MMs03696227

Type: Neutral
Formula: C₁₀H₂₀N₂O

SMILES:

O=C(N(CC)CC)C1NCCCC1

InChI:

InChI=1/C10H20N2O/c1-3-12(4-2)10(13)9-7-5-6-8-11-9/h9,11H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7645 kcal/mol

Physical Properties
Molecular Weight: 184.283 g/mol	logS: -0.83263	SlogP: 0.9969	Reactive groups: 0

Topological Properties
Globularity: 0.116366	Sterimol/B1: 2.3174	Sterimol/B2: 2.90539	Sterimol/B3: 3.53114
Sterimol/B4: 6.23935	Sterimol/L: 12.1019

Surface and Volume Properties
Accessible surface: 403.675	Positive charged surface: 312.911	Negative charged surface: 90.7636	Volume: 202
Hydrophobic surface: 316.287	Hydrophilic surface: 87.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03696228
PUBCHEM-ZINC06381739