MMsINC Database Search


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MMsINC code: MMs00868054

Type: Neutral
Formula: C₂₂H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27N3/c1-6-25(7-2)21-18-10-8-9-11-19(18)23-20(24-21)16-12-14-17(15-13-16)22(3,4)5/h8-15H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.071 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -7.73275	SlogP: 5.4405	Reactive groups: 0

Topological Properties
Globularity: 0.0759773	Sterimol/B1: 2.11857	Sterimol/B2: 2.37516	Sterimol/B3: 6.08997
Sterimol/B4: 9.39237	Sterimol/L: 15.8873

Surface and Volume Properties
Accessible surface: 623.614	Positive charged surface: 404.27	Negative charged surface: 211.304	Volume: 359.125
Hydrophobic surface: 499.689	Hydrophilic surface: 123.925

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.