MMsINC Database Search


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MMsINC code: MMs00949579

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)NCc1ncccc1)CC(C)C

InChI:

InChI=1/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-7-5-6-8-23-15)16-9-19(28-3)20(29-4)10-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.73 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -3.49634	SlogP: 3.1343	Reactive groups: 0

Topological Properties
Globularity: 0.053466	Sterimol/B1: 2.03681	Sterimol/B2: 3.46972	Sterimol/B3: 3.61499
Sterimol/B4: 12.1135	Sterimol/L: 18.5577

Surface and Volume Properties
Accessible surface: 679.788	Positive charged surface: 500.673	Negative charged surface: 179.115	Volume: 381.5
Hydrophobic surface: 555.137	Hydrophilic surface: 124.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.