MMsINC Database Search


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MMsINC code: MMs03313525

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

O=C1NC(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)C)C)cccc3

InChI:

InChI=1/C22H15N3O2/c1-24-13-9-5-3-7-11(13)15-17-18(22(27)23-21(17)26)16-12-8-4-6-10-14(12)25(2)20(16)19(15)24/h3-10H,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6326 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -6.1019	SlogP: 4.5784	Reactive groups: 0

Topological Properties
Globularity: 0.00665497	Sterimol/B1: 1.969	Sterimol/B2: 2.33472	Sterimol/B3: 2.5084
Sterimol/B4: 9.35272	Sterimol/L: 15.5997

Surface and Volume Properties
Accessible surface: 540.783	Positive charged surface: 300.026	Negative charged surface: 216.624	Volume: 323.25
Hydrophobic surface: 430.048	Hydrophilic surface: 110.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.