MMsINC Database Search


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MMsINC code: MMs02279240

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2cc(C)c(cc2[nH]c1Cc1ccccc1)C

InChI:

InChI=1/C16H16N2/c1-11-8-14-15(9-12(11)2)18-16(17-14)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8331 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -4.36278	SlogP: 3.18961	Reactive groups: 0

Topological Properties
Globularity: 0.0613535	Sterimol/B1: 3.64256	Sterimol/B2: 3.67538	Sterimol/B3: 3.67853
Sterimol/B4: 5.21996	Sterimol/L: 14.4637

Surface and Volume Properties
Accessible surface: 488.302	Positive charged surface: 323.61	Negative charged surface: 164.691	Volume: 254.375
Hydrophobic surface: 427.656	Hydrophilic surface: 60.646

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

MMs02279241
NCID-ZINC01635517