MMsINC Database Search


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MMsINC code: MMs00398670

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(C)C)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2C)cc1

InChI:

InChI=1/C20H23N3O3/c1-13(2)26-17-8-6-16(7-9-17)23-12-15(11-18(23)24)20(25)22-19-14(3)5-4-10-21-19/h4-10,13,15H,11-12H2,1-3H3,(H,21,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8181 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.18304	SlogP: 3.16882	Reactive groups: 0

Topological Properties
Globularity: 0.0248509	Sterimol/B1: 2.71038	Sterimol/B2: 3.54458	Sterimol/B3: 3.98906
Sterimol/B4: 6.41097	Sterimol/L: 20.1868

Surface and Volume Properties
Accessible surface: 638.065	Positive charged surface: 423.991	Negative charged surface: 214.075	Volume: 344
Hydrophobic surface: 513.103	Hydrophilic surface: 124.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.