MMsINC Database Search


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MMsINC code: MMs01322357

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1-c1c2c(nc(c1)-c1ccc(OC)cc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C24H23N3O4/c1-5-31-20-9-7-6-8-17(20)18-14-19(15-10-12-16(30-4)13-11-15)25-22-21(18)23(28)27(3)24(29)26(22)2/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9134 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.02857	SlogP: 4.4647	Reactive groups: 0

Topological Properties
Globularity: 0.137208	Sterimol/B1: 2.18366	Sterimol/B2: 5.48633	Sterimol/B3: 7.4644
Sterimol/B4: 7.91848	Sterimol/L: 16.7064

Surface and Volume Properties
Accessible surface: 679.677	Positive charged surface: 477.61	Negative charged surface: 195.036	Volume: 396.375
Hydrophobic surface: 580.228	Hydrophilic surface: 99.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.