MMsINC Database Search


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MMsINC code: MMs01283289

Type: Neutral
Formula: C₂₆H₂₁N₃

SMILES:

n1c2n(nc(c2c(cc1-c1ccccc1)-c1ccccc1)C)-c1ccccc1C

InChI:

InChI=1/C26H21N3/c1-18-11-9-10-16-24(18)29-26-25(19(2)28-29)22(20-12-5-3-6-13-20)17-23(27-26)21-14-7-4-8-15-21/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.911 kcal/mol

Physical Properties
Molecular Weight: 375.475 g/mol	logS: -8.65981	SlogP: 6.37134	Reactive groups: 0

Topological Properties
Globularity: 0.0640739	Sterimol/B1: 2.29896	Sterimol/B2: 2.37171	Sterimol/B3: 4.62865
Sterimol/B4: 11.735	Sterimol/L: 16.4633

Surface and Volume Properties
Accessible surface: 646.52	Positive charged surface: 348.73	Negative charged surface: 284.487	Volume: 381.25
Hydrophobic surface: 629.227	Hydrophilic surface: 17.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.