MMsINC Database Search


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MMsINC code: MMs00179508

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n12nc(cc1-c1cc(ccc1NC2c1ccc(N(C)C)cc1)C)C

InChI:

InChI=1/C20H22N4/c1-13-5-10-18-17(11-13)19-12-14(2)22-24(19)20(21-18)15-6-8-16(9-7-15)23(3)4/h5-12,20-21H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.779 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -4.41876	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.166138	Sterimol/B1: 2.52684	Sterimol/B2: 2.59998	Sterimol/B3: 5.77056
Sterimol/B4: 9.77864	Sterimol/L: 14.681

Surface and Volume Properties
Accessible surface: 593.896	Positive charged surface: 415.329	Negative charged surface: 178.568	Volume: 327.5
Hydrophobic surface: 550.115	Hydrophilic surface: 43.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.