MMsINC Database Search


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MMsINC code: MMs01025923

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCc1ccccc1

InChI:

InChI=1/C21H20N4O2/c26-19(23-15-16-7-2-1-3-8-16)11-6-14-25-20-17(9-4-12-22-20)24-13-5-10-18(24)21(25)27/h1-5,7-10,12-13H,6,11,14-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6753 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -2.99467	SlogP: 3.1955	Reactive groups: 0

Topological Properties
Globularity: 0.0291893	Sterimol/B1: 3.1546	Sterimol/B2: 3.72877	Sterimol/B3: 5.28305
Sterimol/B4: 5.50267	Sterimol/L: 19.8216

Surface and Volume Properties
Accessible surface: 648.832	Positive charged surface: 391.967	Negative charged surface: 256.864	Volume: 350.375
Hydrophobic surface: 529.102	Hydrophilic surface: 119.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.