MMsINC Database Search


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MMsINC code: MMs03452092

Type: Neutral
Formula: C₂₆H₂₁N₃

SMILES:

n1ccc2c(cccc2)c1C(n1ccnc1)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C26H21N3/c1-2-6-20(7-3-1)18-21-10-12-23(13-11-21)26(29-17-16-27-19-29)25-24-9-5-4-8-22(24)14-15-28-25/h1-17,19,26H,18H2/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.971 kcal/mol

Physical Properties
Molecular Weight: 375.475 g/mol	logS: -6.30795	SlogP: 5.75527	Reactive groups: 0

Topological Properties
Globularity: 0.189078	Sterimol/B1: 3.53594	Sterimol/B2: 4.70556	Sterimol/B3: 4.81378
Sterimol/B4: 8.60825	Sterimol/L: 14.2226

Surface and Volume Properties
Accessible surface: 649.932	Positive charged surface: 395.027	Negative charged surface: 246.003	Volume: 383.625
Hydrophobic surface: 614.254	Hydrophilic surface: 35.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.