MMsINC Database Search


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MMsINC code: MMs01069414

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O=C1N(C=C(NC(=O)Nc2ccccc2C(OC)=O)c2c1cccc2)CC(C)C

InChI:

InChI=1/C22H23N3O4/c1-14(2)12-25-13-19(15-8-4-5-9-16(15)20(25)26)24-22(28)23-18-11-7-6-10-17(18)21(27)29-3/h4-11,13-14H,12H2,1-3H3,(H2,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.045 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.83567	SlogP: 3.7051	Reactive groups: 0

Topological Properties
Globularity: 0.130309	Sterimol/B1: 3.97807	Sterimol/B2: 4.29747	Sterimol/B3: 5.75457
Sterimol/B4: 7.44631	Sterimol/L: 17.8803

Surface and Volume Properties
Accessible surface: 675.385	Positive charged surface: 446.195	Negative charged surface: 229.189	Volume: 376.875
Hydrophobic surface: 541.439	Hydrophilic surface: 133.946

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.