MMsINC Database Search


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MMsINC code: MMs01685699

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H29N3O2/c1-14(2)19(21(27)24-18-9-7-8-15(3)23-18)25-20(26)16-10-12-17(13-11-16)22(4,5)6/h7-14,19H,1-6H3,(H,25,26)(H,23,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.369 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -5.64428	SlogP: 4.08062	Reactive groups: 0

Topological Properties
Globularity: 0.0576814	Sterimol/B1: 2.40186	Sterimol/B2: 3.32429	Sterimol/B3: 5.59232
Sterimol/B4: 6.97568	Sterimol/L: 19.9566

Surface and Volume Properties
Accessible surface: 669.584	Positive charged surface: 419.605	Negative charged surface: 249.979	Volume: 379.75
Hydrophobic surface: 506.043	Hydrophilic surface: 163.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.