MMsINC Database Search


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MMsINC code: MMs02088552

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)Nc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H22N4O2/c1-26-16-8-6-15(7-9-16)23-10-12-24(13-11-23)20(25)22-19-14-21-18-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.765 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.53307	SlogP: 3.5306	Reactive groups: 0

Topological Properties
Globularity: 0.057509	Sterimol/B1: 2.36138	Sterimol/B2: 4.39619	Sterimol/B3: 5.03191
Sterimol/B4: 5.95104	Sterimol/L: 19.8621

Surface and Volume Properties
Accessible surface: 615.244	Positive charged surface: 420.393	Negative charged surface: 189.674	Volume: 340.5
Hydrophobic surface: 514.868	Hydrophilic surface: 100.376

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: no related molecules available.