MMsINC Database Search


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MMsINC code: MMs03377441

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

N=1C(C(N(NC=1c1ccccc1)C)C)c1ccccc1

InChI:

InChI=1/C17H19N3/c1-13-16(14-9-5-3-6-10-14)18-17(19-20(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,18,19)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5199 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -3.6426	SlogP: 3.1085	Reactive groups: 0

Topological Properties
Globularity: 0.0795906	Sterimol/B1: 3.02	Sterimol/B2: 3.44948	Sterimol/B3: 3.98548
Sterimol/B4: 7.04414	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 508.178	Positive charged surface: 321.463	Negative charged surface: 186.715	Volume: 277.5
Hydrophobic surface: 467.523	Hydrophilic surface: 40.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.