MMsINC Database Search


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MMsINC code: MMs02643300

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1ccccc1N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C16H19N3/c1-2-6-15(7-3-1)14-18-10-12-19(13-11-18)16-8-4-5-9-17-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.881 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.18004	SlogP: 2.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0891107	Sterimol/B1: 2.77553	Sterimol/B2: 3.0285	Sterimol/B3: 4.37018
Sterimol/B4: 5.7121	Sterimol/L: 15.4183

Surface and Volume Properties
Accessible surface: 505.301	Positive charged surface: 361.69	Negative charged surface: 143.611	Volume: 265.875
Hydrophobic surface: 477.826	Hydrophilic surface: 27.475

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

MMs02643301
PUBCHEM-ZINC00236442