MMsINC Database Search


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MMsINC code: MMs00547775

Type: Ionized
Formula: C₁₀H₂₀NO+

SMILES:

O=C1CC([NH+](CC1C)C(C)C)C

InChI:

InChI=1/C10H19NO/c1-7(2)11-6-8(3)10(12)5-9(11)4/h7-9H,5-6H2,1-4H3/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.576 kcal/mol

Physical Properties
Molecular Weight: 170.276 g/mol	logS: -0.89147	SlogP: 0.2771	Reactive groups: 0

Topological Properties
Globularity: 0.293682	Sterimol/B1: 2.46716	Sterimol/B2: 2.54064	Sterimol/B3: 4.0686
Sterimol/B4: 6.52573	Sterimol/L: 10.1157

Surface and Volume Properties
Accessible surface: 380.049	Positive charged surface: 271.344	Negative charged surface: 108.704	Volume: 196.375
Hydrophobic surface: 267.23	Hydrophilic surface: 112.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00547774
CHEMBLOCK-ZINC04343064