MMsINC Database Search


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MMsINC code: MMs01677643

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(c2c(nc1Nc1cc(C)c(cc1)C)cccc2)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-15-12-13-18(14-16(15)2)23-22-24-20-11-7-6-10-19(20)21(25-22)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7608 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.6995	SlogP: 5.65724	Reactive groups: 0

Topological Properties
Globularity: 0.0392452	Sterimol/B1: 2.9299	Sterimol/B2: 3.83001	Sterimol/B3: 4.34008
Sterimol/B4: 6.46477	Sterimol/L: 17.2751

Surface and Volume Properties
Accessible surface: 597.646	Positive charged surface: 339.747	Negative charged surface: 250.456	Volume: 331.375
Hydrophobic surface: 545.606	Hydrophilic surface: 52.04

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.