MMsINC Database Search


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MMsINC code: MMs00867940

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-16(17-10-4-2-5-11-17)23-22-19-14-8-9-15-20(19)24-21(25-22)18-12-6-3-7-13-18/h2-16H,1H3,(H,23,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.093 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.02291	SlogP: 5.5654	Reactive groups: 0

Topological Properties
Globularity: 0.0537318	Sterimol/B1: 2.10738	Sterimol/B2: 4.5946	Sterimol/B3: 5.14983
Sterimol/B4: 8.52741	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 603.937	Positive charged surface: 326.02	Negative charged surface: 267.339	Volume: 334.125
Hydrophobic surface: 552.528	Hydrophilic surface: 51.409

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

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.