MMsINC Database Search


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MMsINC code: MMs02101401

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1c(-c2ccccc2)c(C#N)c(nc1-c1ccccc1)N(CC)CC

InChI:

InChI=1/C21H20N4/c1-3-25(4-2)21-18(15-22)19(16-11-7-5-8-12-16)23-20(24-21)17-13-9-6-10-14-17/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.719 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -6.6126	SlogP: 4.52848	Reactive groups: 0

Topological Properties
Globularity: 0.13775	Sterimol/B1: 2.28921	Sterimol/B2: 2.39062	Sterimol/B3: 6.07951
Sterimol/B4: 11.1555	Sterimol/L: 13.8505

Surface and Volume Properties
Accessible surface: 595.746	Positive charged surface: 340.876	Negative charged surface: 246.107	Volume: 337.5
Hydrophobic surface: 481.34	Hydrophilic surface: 114.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.