MMsINC Database Search


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MMsINC code: MMs02146923

Type: Neutral
Formula: C₁₄H₁₅N₂+

SMILES:

[NH2+]=C(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H14N2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7255 kcal/mol

Physical Properties
Molecular Weight: 211.288 g/mol	logS: -4.00516	SlogP: 1.61282	Reactive groups: 0

Topological Properties
Globularity: 0.0654357	Sterimol/B1: 3.23098	Sterimol/B2: 3.28313	Sterimol/B3: 3.32339
Sterimol/B4: 3.95509	Sterimol/L: 15.1642

Surface and Volume Properties
Accessible surface: 459.103	Positive charged surface: 285.531	Negative charged surface: 173.572	Volume: 229.875
Hydrophobic surface: 394.005	Hydrophilic surface: 65.098

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: no related molecules available.