MMsINC Database Search


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MMsINC code: MMs02177977

Type: Neutral
Formula: C₂₆H₁₉N₃O

SMILES:

O=C(Nc1c2c(c3nc(c(nc3cc2)-c2ccccc2)-c2ccccc2)ccc1)C

InChI:

InChI=1/C26H19N3O/c1-17(30)27-22-14-8-13-21-20(22)15-16-23-26(21)29-25(19-11-6-3-7-12-19)24(28-23)18-9-4-2-5-10-18/h2-16H,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.199 kcal/mol

Physical Properties
Molecular Weight: 389.458 g/mol	logS: -7.56177	SlogP: 6.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0260769	Sterimol/B1: 2.79415	Sterimol/B2: 3.49721	Sterimol/B3: 4.54874
Sterimol/B4: 6.73238	Sterimol/L: 18.4112

Surface and Volume Properties
Accessible surface: 655.802	Positive charged surface: 367.529	Negative charged surface: 271.676	Volume: 380
Hydrophobic surface: 576.204	Hydrophilic surface: 79.598

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.