MMsINC Database Search


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MMsINC code: MMs01958600

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NC2CC2)-c2c1cccc2

InChI:

InChI=1/C22H15N3O2/c26-21(23-12-9-10-12)17-11-16-13-5-3-4-8-18(13)25-20(16)19(24-17)14-6-1-2-7-15(14)22(25)27/h1-8,11-12H,9-10H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5487 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -5.91365	SlogP: 3.7506	Reactive groups: 0

Topological Properties
Globularity: 0.0130496	Sterimol/B1: 2.70387	Sterimol/B2: 2.94797	Sterimol/B3: 2.98062
Sterimol/B4: 10.2778	Sterimol/L: 16.2699

Surface and Volume Properties
Accessible surface: 591.72	Positive charged surface: 308.512	Negative charged surface: 266.268	Volume: 329.75
Hydrophobic surface: 452.916	Hydrophilic surface: 138.804

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.