MMsINC Database Search


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MMsINC code: MMs02851990

Type: Ionized
Formula: C₁₁H₁₅N₂+

SMILES:

[NH3+]C(Cc1cc2[nH]ccc2cc1)C

InChI:

InChI=1/C11H14N2/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7-8,13H,6,12H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1147 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -1.70399	SlogP: 1.34077	Reactive groups: 0

Topological Properties
Globularity: 0.0907005	Sterimol/B1: 3.10878	Sterimol/B2: 3.57955	Sterimol/B3: 3.65919
Sterimol/B4: 4.31628	Sterimol/L: 12.8355

Surface and Volume Properties
Accessible surface: 398.052	Positive charged surface: 269.331	Negative charged surface: 123.316	Volume: 191.875
Hydrophobic surface: 269.765	Hydrophilic surface: 128.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02851989
PUBCHEM-ZINC02015704