MMsINC Database Search


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MMsINC code: MMs01219702

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O1N=C(CC1CN(Cc1ccccc1)C(=O)CC(C)(C)C)c1cccnc1

InChI:

InChI=1/C22H27N3O2/c1-22(2,3)13-21(26)25(15-17-8-5-4-6-9-17)16-19-12-20(24-27-19)18-10-7-11-23-14-18/h4-11,14,19H,12-13,15-16H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.913 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.27923	SlogP: 4.306	Reactive groups: 0

Topological Properties
Globularity: 0.069627	Sterimol/B1: 2.63245	Sterimol/B2: 2.93426	Sterimol/B3: 4.86709
Sterimol/B4: 9.74159	Sterimol/L: 17.9968

Surface and Volume Properties
Accessible surface: 650.055	Positive charged surface: 434.769	Negative charged surface: 215.286	Volume: 375.25
Hydrophobic surface: 538.603	Hydrophilic surface: 111.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.