MMsINC Database Search


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MMsINC code: MMs02928808

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1c(n(nc1C)Cc1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.187 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.74797	SlogP: 5.03036	Reactive groups: 0

Topological Properties
Globularity: 0.0408988	Sterimol/B1: 1.969	Sterimol/B2: 3.17421	Sterimol/B3: 4.20967
Sterimol/B4: 8.53335	Sterimol/L: 20.8966

Surface and Volume Properties
Accessible surface: 691.389	Positive charged surface: 392.898	Negative charged surface: 298.491	Volume: 380.5
Hydrophobic surface: 598.152	Hydrophilic surface: 93.237

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.