MMsINC Database Search


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MMsINC code: MMs02403174

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

N(C)(C)c1ccc(N=Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H19N3/c1-4-13-5-7-14(8-6-13)17-18-15-9-11-16(12-10-15)19(2)3/h5-12H,4H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7849 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -4.19423	SlogP: 4.73037	Reactive groups: 0

Topological Properties
Globularity: 0.0141466	Sterimol/B1: 2.02578	Sterimol/B2: 3.44561	Sterimol/B3: 3.77949
Sterimol/B4: 4.1545	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 542.966	Positive charged surface: 368.081	Negative charged surface: 174.885	Volume: 272.375
Hydrophobic surface: 519.926	Hydrophilic surface: 23.04

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: no related molecules available.