MMsINC Database Search


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MMsINC code: MMs03740064

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C26H21N3O/c1-2-18-8-10-19(11-9-18)23-16-25(29-26(28)24(23)17-27)20-12-14-22(15-13-20)30-21-6-4-3-5-7-21/h3-16H,2H2,1H3,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.502 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -8.10322	SlogP: 6.22415	Reactive groups: 0

Topological Properties
Globularity: 0.0367758	Sterimol/B1: 2.67093	Sterimol/B2: 3.27254	Sterimol/B3: 3.85952
Sterimol/B4: 9.07759	Sterimol/L: 20.1516

Surface and Volume Properties
Accessible surface: 694.315	Positive charged surface: 395.45	Negative charged surface: 289.692	Volume: 394.5
Hydrophobic surface: 536.296	Hydrophilic surface: 158.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.