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MMsINC code: MMs02552346

Type: Ionized
Formula: C₁₀H₂₁N₂O+

SMILES:

O=C(NC(C)(C)C)C1CC[NH2+]CC1

InChI:

InChI=1/C10H20N2O/c1-10(2,3)12-9(13)8-4-6-11-7-5-8/h8,11H,4-7H2,1-3H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8784 kcal/mol

Physical Properties
Molecular Weight: 185.291 g/mol	logS: -0.79615	SlogP: -0.1255	Reactive groups: 0

Topological Properties
Globularity: 0.113956	Sterimol/B1: 2.16465	Sterimol/B2: 3.41223	Sterimol/B3: 4.1737
Sterimol/B4: 4.90274	Sterimol/L: 12.2117

Surface and Volume Properties
Accessible surface: 416.427	Positive charged surface: 346.023	Negative charged surface: 70.4043	Volume: 206.75
Hydrophobic surface: 288.619	Hydrophilic surface: 127.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02552345
OAKWOOD-ZINC04298669