MMsINC Database Search


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MMsINC code: MMs02041046

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1Nc2c(N=C1c1cc(ccc1NC(=O)c1ccc(cc1)C)C)cccc2

InChI:

InChI=1/C23H19N3O2/c1-14-7-10-16(11-8-14)22(27)25-18-12-9-15(2)13-17(18)21-23(28)26-20-6-4-3-5-19(20)24-21/h3-13H,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.955 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.87718	SlogP: 4.62864	Reactive groups: 0

Topological Properties
Globularity: 0.0633449	Sterimol/B1: 3.32833	Sterimol/B2: 4.17094	Sterimol/B3: 7.04498
Sterimol/B4: 7.15838	Sterimol/L: 15.6707

Surface and Volume Properties
Accessible surface: 639.197	Positive charged surface: 358.649	Negative charged surface: 280.548	Volume: 357.625
Hydrophobic surface: 549.667	Hydrophilic surface: 89.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.