MMsINC Database Search


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MMsINC code: MMs02750003

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C(Nc1cc(-c2[nH]c3c(n2)cccc3)c(cc1)C)c1c2c(cccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.123 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -9.28595	SlogP: 6.25224	Reactive groups: 0

Topological Properties
Globularity: 0.0276817	Sterimol/B1: 2.38504	Sterimol/B2: 4.17749	Sterimol/B3: 5.94375
Sterimol/B4: 6.10696	Sterimol/L: 18.9628

Surface and Volume Properties
Accessible surface: 679.277	Positive charged surface: 379.514	Negative charged surface: 288.652	Volume: 386.125
Hydrophobic surface: 628.215	Hydrophilic surface: 51.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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.