MMsINC Database Search


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MMsINC code: MMs00447856

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O=C1N(C)C(=O)N(C=2N(C(=O)C=C(Nc3ccc(cc3)C)C1=2)c1ccccc1)C

InChI:

InChI=1/C22H20N4O3/c1-14-9-11-15(12-10-14)23-17-13-18(27)26(16-7-5-4-6-8-16)20-19(17)21(28)25(3)22(29)24(20)2/h4-13,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.212 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.24079	SlogP: 3.07302	Reactive groups: 0

Topological Properties
Globularity: 0.0527979	Sterimol/B1: 3.35428	Sterimol/B2: 3.56911	Sterimol/B3: 3.84219
Sterimol/B4: 8.2438	Sterimol/L: 16.6187

Surface and Volume Properties
Accessible surface: 613.646	Positive charged surface: 396.616	Negative charged surface: 217.03	Volume: 356.375
Hydrophobic surface: 503.208	Hydrophilic surface: 110.438

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.