MMsINC Database Search


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MMsINC code: MMs00968703

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O(CC(=O)Nc1cc2c(nc1)cccc2)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H17N3O3/c1-24-18-9-5-3-7-16(18)19(11-21(24)26)27-13-20(25)23-15-10-14-6-2-4-8-17(14)22-12-15/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.858 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.78058	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0107995	Sterimol/B1: 2.60828	Sterimol/B2: 2.84399	Sterimol/B3: 3.57659
Sterimol/B4: 6.73096	Sterimol/L: 19.091

Surface and Volume Properties
Accessible surface: 618.197	Positive charged surface: 384.546	Negative charged surface: 227.957	Volume: 333.125
Hydrophobic surface: 504.88	Hydrophilic surface: 113.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.