MMsINC Database Search


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MMsINC code: MMs02105135

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C(c1ccc(cc1)C(C)(C)C)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C22H23N3O2/c1-22(2,3)18-8-6-16(7-9-18)20(26)17-11-19(24-14-17)21(27)25-13-15-5-4-10-23-12-15/h4-12,14,24H,13H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8154 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.7293	SlogP: 4.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0304411	Sterimol/B1: 2.72361	Sterimol/B2: 2.79293	Sterimol/B3: 4.39083
Sterimol/B4: 7.5445	Sterimol/L: 19.7374

Surface and Volume Properties
Accessible surface: 650.129	Positive charged surface: 403.803	Negative charged surface: 246.326	Volume: 362.5
Hydrophobic surface: 454.56	Hydrophilic surface: 195.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.