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PUBCHEM-ZINC05632344

MMsINC code: MMs03329967

Type: Ionized
Formula: C₁₀H₂₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C)C(C)(C)C

InChI:

InChI=1/C10H20N2O/c1-10(2,3)9(13)12-7-5-11(4)6-8-12/h5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4498 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 185.291 g/mol	logS: -0.29213	SlogP: -0.6106	Reactive groups: 0

Topological Properties
Globularity: 0.150669	Sterimol/B1: 2.95349	Sterimol/B2: 3.35087	Sterimol/B3: 4.11009
Sterimol/B4: 4.32526	Sterimol/L: 12.3336

Surface and Volume Properties
Accessible surface: 405.278	Positive charged surface: 341.552	Negative charged surface: 63.7262	Volume: 209
Hydrophobic surface: 292.972	Hydrophilic surface: 112.306

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

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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Parent related molecule:

MMs03329966
PUBCHEM-ZINC05632344