MMsINC Database Search


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MMsINC code: MMs02711144

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

O=C1NC(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)CC)cccc3

InChI:

InChI=1/C22H15N3O2/c1-2-25-14-10-6-4-8-12(14)16-18-17(21(26)24-22(18)27)15-11-7-3-5-9-13(11)23-19(15)20(16)25/h3-10,23H,2H2,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1055 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -6.5351	SlogP: 4.5989	Reactive groups: 0

Topological Properties
Globularity: 0.0211188	Sterimol/B1: 2.05265	Sterimol/B2: 2.56236	Sterimol/B3: 3.45076
Sterimol/B4: 9.76275	Sterimol/L: 15.5556

Surface and Volume Properties
Accessible surface: 555.273	Positive charged surface: 295.282	Negative charged surface: 236.041	Volume: 324.75
Hydrophobic surface: 416.407	Hydrophilic surface: 138.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.