MMsINC Database Search


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MMsINC code: MMs00927593

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccc(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C22H19N3/c1-15-10-12-18(13-11-15)23-22-19-8-3-4-9-20(19)24-21(25-22)17-7-5-6-16(2)14-17/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)=88.6081 kcal/mol

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

Topological Properties
Globularity: 0.0235973	Sterimol/B1: 2.70379	Sterimol/B2: 2.94594	Sterimol/B3: 3.77597
Sterimol/B4: 10.1259	Sterimol/L: 15.0303

Surface and Volume Properties
Accessible surface: 595.02	Positive charged surface: 338.782	Negative charged surface: 246.503	Volume: 335.75
Hydrophobic surface: 554.305	Hydrophilic surface: 40.715

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.