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MMsINC code: MMs01534523

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[NH2+]=C1N(C=CC=C1)Cc1ccc(cc1)C

InChI:

InChI=1/C13H14N2/c1-11-5-7-12(8-6-11)10-15-9-3-2-4-13(15)14/h2-9,14H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2726 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -3.00254	SlogP: 1.30452	Reactive groups: 0

Topological Properties
Globularity: 0.167553	Sterimol/B1: 2.97681	Sterimol/B2: 3.30469	Sterimol/B3: 4.52272
Sterimol/B4: 4.66651	Sterimol/L: 12.986

Surface and Volume Properties
Accessible surface: 432.16	Positive charged surface: 285.586	Negative charged surface: 146.574	Volume: 217.125
Hydrophobic surface: 378.855	Hydrophilic surface: 53.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01534524
ENAMINE-ZINC04206875