MMsINC Database Search


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MMsINC code: MMs02305048

Type: Ionized
Formula: C₉H₂₀NO+

SMILES:

OC1CCCC1[NH2+]C(C)(C)C

InChI:

InChI=1/C9H19NO/c1-9(2,3)10-7-5-4-6-8(7)11/h7-8,10-11H,4-6H2,1-3H3/p+1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2012 kcal/mol

Physical Properties
Molecular Weight: 158.265 g/mol	logS: -0.86633	SlogP: 0.2617	Reactive groups: 0

Topological Properties
Globularity: 0.213598	Sterimol/B1: 2.39665	Sterimol/B2: 3.39728	Sterimol/B3: 4.44066
Sterimol/B4: 4.82348	Sterimol/L: 10.4573

Surface and Volume Properties
Accessible surface: 370.374	Positive charged surface: 293.809	Negative charged surface: 76.5651	Volume: 182.5
Hydrophobic surface: 279.418	Hydrophilic surface: 90.956

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

search links for this molecule:

Parent related molecule:

MMs02305047
NCID-ZINC01668947