MMsINC Database Search


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MMsINC code: MMs01719705

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)N1N=C(CC1)c1ccccc1

InChI:

InChI=1/C23H22N4O3/c1-16-14-17(2)27(24-16)20-10-8-19(9-11-20)23(29)30-15-22(28)26-13-12-21(25-26)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.572 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -4.95058	SlogP: 3.28254	Reactive groups: 0

Topological Properties
Globularity: 0.0119497	Sterimol/B1: 2.41628	Sterimol/B2: 3.25313	Sterimol/B3: 4.35447
Sterimol/B4: 6.73654	Sterimol/L: 23.4688

Surface and Volume Properties
Accessible surface: 721.102	Positive charged surface: 433.95	Negative charged surface: 287.151	Volume: 388.375
Hydrophobic surface: 614.519	Hydrophilic surface: 106.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.