MMsINC Database Search


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MMsINC code: MMs01334595

Type: Neutral
Formula: C₂₂H₂₇N₃

SMILES:

[nH]1nc(cc1C(C)(C)c1ccccc1NC)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H27N3/c1-15(2)16-10-12-17(13-11-16)20-14-21(25-24-20)22(3,4)18-8-6-7-9-19(18)23-5/h6-15,23H,1-5H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.665 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -5.87631	SlogP: 5.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0696986	Sterimol/B1: 2.81709	Sterimol/B2: 4.13831	Sterimol/B3: 4.65547
Sterimol/B4: 5.54468	Sterimol/L: 18.1542

Surface and Volume Properties
Accessible surface: 623.321	Positive charged surface: 409.932	Negative charged surface: 213.39	Volume: 358.25
Hydrophobic surface: 510.048	Hydrophilic surface: 113.273

Pharmacophoric Properties
Hydrogen bond donors: 3	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.