MMsINC Database Search


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MMsINC code: MMs02852746

Type: Ionized
Formula: C₁₃H₁₇N₂O+

SMILES:

Oc1cc2c([nH]cc2C2[NH+](CCC2)C)cc1

InChI:

InChI=1/C13H16N2O/c1-15-6-2-3-13(15)11-8-14-12-5-4-9(16)7-10(11)12/h4-5,7-8,13-14,16H,2-3,6H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.853 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -1.71227	SlogP: 1.3186	Reactive groups: 0

Topological Properties
Globularity: 0.148969	Sterimol/B1: 2.31347	Sterimol/B2: 3.09754	Sterimol/B3: 5.73732
Sterimol/B4: 5.7855	Sterimol/L: 12.4559

Surface and Volume Properties
Accessible surface: 438.605	Positive charged surface: 323.488	Negative charged surface: 111.855	Volume: 224.125
Hydrophobic surface: 314.237	Hydrophilic surface: 124.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02852745
PUBCHEM-ZINC02016852