MMsINC Database Search


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MMsINC code: MMs00256093

Type: Neutral
Formula: C₂₂H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC(C)C)CC(C)C)-c1ccccc1

InChI:

InChI=1/C22H27N3/c1-16(2)14-25(15-17(3)4)22-19-12-8-9-13-20(19)23-21(24-22)18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.666 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -6.52025	SlogP: 5.4152	Reactive groups: 0

Topological Properties
Globularity: 0.366822	Sterimol/B1: 2.27417	Sterimol/B2: 3.77921	Sterimol/B3: 6.72831
Sterimol/B4: 10.4455	Sterimol/L: 13.4019

Surface and Volume Properties
Accessible surface: 599.88	Positive charged surface: 371.321	Negative charged surface: 221.266	Volume: 356.375
Hydrophobic surface: 512.784	Hydrophilic surface: 87.096

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.