MMsINC Database Search


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MMsINC code: MMs01071485

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccccc1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H22N4O2/c1-15-10-11-18(13-17(15)3)27-23(29)19-8-6-12-24-22(19)26(27)14-21(28)25-20-9-5-4-7-16(20)2/h4-13H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.786 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.35797	SlogP: 4.02736	Reactive groups: 0

Topological Properties
Globularity: 0.181597	Sterimol/B1: 2.76639	Sterimol/B2: 3.64357	Sterimol/B3: 5.61581
Sterimol/B4: 10.8886	Sterimol/L: 13.6948

Surface and Volume Properties
Accessible surface: 663.385	Positive charged surface: 408.936	Negative charged surface: 254.448	Volume: 375.625
Hydrophobic surface: 585.153	Hydrophilic surface: 78.232

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.