MMsINC Database Search


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MMsINC code: MMs00826375

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C1Nc2c(cc(cc2C)C)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C26H21N3O/c1-15-11-16(2)24-19(12-15)26(25(30)29-24,20-13-27-22-9-5-3-7-17(20)22)21-14-28-23-10-6-4-8-18(21)23/h3-14,27-28H,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.129 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -6.26995	SlogP: 5.55254	Reactive groups: 0

Topological Properties
Globularity: 0.276075	Sterimol/B1: 2.29737	Sterimol/B2: 2.60949	Sterimol/B3: 7.27442
Sterimol/B4: 9.65564	Sterimol/L: 14.1543

Surface and Volume Properties
Accessible surface: 628.852	Positive charged surface: 362.467	Negative charged surface: 262.602	Volume: 381.375
Hydrophobic surface: 506.657	Hydrophilic surface: 122.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.