MMsINC Database Search


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MMsINC code: MMs01324008

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

o1c(nnc1-c1ccc(cc1)C(C)(C)C)-c1cc(C(OCC)=O)c(nc1C)C

InChI:

InChI=1/C22H25N3O3/c1-7-27-21(26)18-12-17(13(2)23-14(18)3)20-25-24-19(28-20)15-8-10-16(11-9-15)22(4,5)6/h8-12H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.236 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -8.13473	SlogP: 4.88964	Reactive groups: 0

Topological Properties
Globularity: 0.0203015	Sterimol/B1: 2.47109	Sterimol/B2: 3.49667	Sterimol/B3: 3.74997
Sterimol/B4: 10.9448	Sterimol/L: 18.3079

Surface and Volume Properties
Accessible surface: 693.89	Positive charged surface: 454.866	Negative charged surface: 239.024	Volume: 376
Hydrophobic surface: 530.252	Hydrophilic surface: 163.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.