MMsINC Database Search


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MMsINC code: MMs02371108

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

OC(C[NH2+]C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C12H16N2O/c1-13-7-12(15)10-8-14(2)11-6-4-3-5-9(10)11/h3-6,8,12-13,15H,7H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5038 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.08236	SlogP: 0.8596	Reactive groups: 0

Topological Properties
Globularity: 0.0850578	Sterimol/B1: 2.22749	Sterimol/B2: 4.63656	Sterimol/B3: 5.00192
Sterimol/B4: 5.18581	Sterimol/L: 13.2249

Surface and Volume Properties
Accessible surface: 444.71	Positive charged surface: 341.576	Negative charged surface: 98.3214	Volume: 217.875
Hydrophobic surface: 338.551	Hydrophilic surface: 106.159

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

search links for this molecule:

Parent related molecule:

MMs02371107
NCID-ZINC01843268