MMsINC Database Search


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MMsINC code: MMs01131011

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C14H16N2/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15-14/h2-10,12,16H,11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3432 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.09088	SlogP: 2.2681	Reactive groups: 0

Topological Properties
Globularity: 0.088822	Sterimol/B1: 2.15339	Sterimol/B2: 3.62629	Sterimol/B3: 3.69286
Sterimol/B4: 7.07594	Sterimol/L: 14.0249

Surface and Volume Properties
Accessible surface: 464.944	Positive charged surface: 310.659	Negative charged surface: 154.285	Volume: 236.25
Hydrophobic surface: 427.91	Hydrophilic surface: 37.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01131012
COMGENEX-ZINC04244922