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MMsINC code: MMs01160377

Type: Tautomer
Formula: C₁₆H₂₁N₃

SMILES:

n1ccccc1CCNCc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H21N3/c1-19(2)16-8-6-14(7-9-16)13-17-12-10-15-5-3-4-11-18-15/h3-9,11,17H,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8349 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -1.77694	SlogP: 2.74627	Reactive groups: 0

Topological Properties
Globularity: 0.0324636	Sterimol/B1: 2.17355	Sterimol/B2: 3.16732	Sterimol/B3: 3.53452
Sterimol/B4: 5.16471	Sterimol/L: 18.4354

Surface and Volume Properties
Accessible surface: 548.811	Positive charged surface: 419.86	Negative charged surface: 128.951	Volume: 278.75
Hydrophobic surface: 519.749	Hydrophilic surface: 29.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01160376
COMGENEX-ZINC04781819