MMsINC Database Search


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MMsINC code: MMs02356991

Type: Tautomer
Formula: C₁₅H₁₆N+

SMILES:

[NH2+]1C(C1Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15N/c1-3-7-12(8-4-1)11-14-15(16-14)13-9-5-2-6-10-13/h1-10,14-16H,11H2/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.433 kcal/mol

Physical Properties
Molecular Weight: 210.3 g/mol	logS: -3.0792	SlogP: 2.01147	Reactive groups: 1

Topological Properties
Globularity: 0.0709961	Sterimol/B1: 2.097	Sterimol/B2: 3.71212	Sterimol/B3: 3.85814
Sterimol/B4: 4.42659	Sterimol/L: 14.9666

Surface and Volume Properties
Accessible surface: 460.095	Positive charged surface: 294.911	Negative charged surface: 165.184	Volume: 233
Hydrophobic surface: 422.41	Hydrophilic surface: 37.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02356990
NCID-ZINC01734703