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MMsINC code: MMs02090332

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H22N4O/c25-20(22-19-14-21-18-9-5-4-8-17(18)19)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7442 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.42673	SlogP: 3.784	Reactive groups: 0

Topological Properties
Globularity: 0.0311736	Sterimol/B1: 2.85941	Sterimol/B2: 2.88431	Sterimol/B3: 3.87423
Sterimol/B4: 7.33112	Sterimol/L: 17.9242

Surface and Volume Properties
Accessible surface: 604.148	Positive charged surface: 393.169	Negative charged surface: 205.224	Volume: 331.5
Hydrophobic surface: 519.403	Hydrophilic surface: 84.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02090333
IFLAB-ZINC05299825