MMsINC Database Search


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MMsINC code: MMs02343769

Type: Neutral
Formula: C₁₄H₁₅N₂+

SMILES:

[NH2+]=C(NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9945 kcal/mol

Physical Properties
Molecular Weight: 211.288 g/mol	logS: -3.47528	SlogP: 1.2485	Reactive groups: 0

Topological Properties
Globularity: 0.121998	Sterimol/B1: 3.24207	Sterimol/B2: 3.27832	Sterimol/B3: 4.37369
Sterimol/B4: 5.4511	Sterimol/L: 13.6414

Surface and Volume Properties
Accessible surface: 468.375	Positive charged surface: 287.434	Negative charged surface: 180.941	Volume: 229.375
Hydrophobic surface: 401.14	Hydrophilic surface: 67.235

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

MMs02343770
NCID-ZINC01718391