MMsINC Database Search


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MMsINC code: MMs02815614

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

O=C1N(Cc2c3c(n(c4c3cccc4)C)c(c3c2cncc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C26H19N3O2/c1-15-16-11-12-27-13-20(16)21(23-19-9-5-6-10-22(19)28(2)24(15)23)14-29-25(30)17-7-3-4-8-18(17)26(29)31/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.729 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -6.51343	SlogP: 5.60992	Reactive groups: 0

Topological Properties
Globularity: 0.153906	Sterimol/B1: 2.87442	Sterimol/B2: 5.11195	Sterimol/B3: 5.40129
Sterimol/B4: 8.96041	Sterimol/L: 14.7891

Surface and Volume Properties
Accessible surface: 620.024	Positive charged surface: 367.41	Negative charged surface: 233.201	Volume: 380.875
Hydrophobic surface: 547.125	Hydrophilic surface: 72.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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.