MMsINC Database Search


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MMsINC code: MMs00367100

Type: Neutral
Formula: C₂₂H₃₁N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)N1CCC(CC1)C(=O)NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H31N3O3/c1-15-5-7-18(8-6-15)25-14-17(13-19(25)26)21(28)24-11-9-16(10-12-24)20(27)23-22(2,3)4/h5-8,16-17H,9-14H2,1-4H3,(H,23,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4952 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -3.27178	SlogP: 2.50122	Reactive groups: 0

Topological Properties
Globularity: 0.0651607	Sterimol/B1: 2.78138	Sterimol/B2: 3.43056	Sterimol/B3: 5.11204
Sterimol/B4: 6.43383	Sterimol/L: 20.0006

Surface and Volume Properties
Accessible surface: 679.692	Positive charged surface: 464.832	Negative charged surface: 214.86	Volume: 389.875
Hydrophobic surface: 544.918	Hydrophilic surface: 134.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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.