MMsINC Database Search


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MMsINC code: MMs01031654

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

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

InChI:

InChI=1/C23H22N4O3/c1-14-7-5-8-16(11-14)21-20-19(25(3)23(30)26(4)22(20)29)13-27(21)18-10-6-9-17(12-18)24-15(2)28/h5-13H,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8382 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -4.96556	SlogP: 4.05292	Reactive groups: 0

Topological Properties
Globularity: 0.0777194	Sterimol/B1: 2.53278	Sterimol/B2: 3.04014	Sterimol/B3: 5.57425
Sterimol/B4: 9.82288	Sterimol/L: 17.1888

Surface and Volume Properties
Accessible surface: 651.811	Positive charged surface: 438.228	Negative charged surface: 213.584	Volume: 384.5
Hydrophobic surface: 529.545	Hydrophilic surface: 122.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.