MMsINC Database Search


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MMsINC code: MMs00563527

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1C(OC)=O)-c1cc(ccc1)C)C

InChI:

InChI=1/C23H21N3O4/c1-14-8-7-9-15(12-14)20-19-18(24(2)23(29)25(3)21(19)27)13-26(20)17-11-6-5-10-16(17)22(28)30-4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8614 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.13784	SlogP: 3.88112	Reactive groups: 0

Topological Properties
Globularity: 0.323405	Sterimol/B1: 2.28638	Sterimol/B2: 3.07988	Sterimol/B3: 7.48381
Sterimol/B4: 8.71047	Sterimol/L: 13.6199

Surface and Volume Properties
Accessible surface: 635.278	Positive charged surface: 458.277	Negative charged surface: 177.001	Volume: 378.375
Hydrophobic surface: 549.508	Hydrophilic surface: 85.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.