MMsINC Database Search


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MMsINC code: MMs00373363

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccc(cc1)C)C

InChI:

InChI=1/C20H20N4O/c1-14-8-10-17(11-9-14)19-12-18(16-6-4-3-5-7-16)23(15(2)25)20-21-13-22-24(19)20/h3-11,13,18-19H,12H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.482 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.94292	SlogP: 3.86482	Reactive groups: 0

Topological Properties
Globularity: 0.179827	Sterimol/B1: 3.1943	Sterimol/B2: 5.20312	Sterimol/B3: 5.48466
Sterimol/B4: 6.08291	Sterimol/L: 14.3746

Surface and Volume Properties
Accessible surface: 577.313	Positive charged surface: 344.976	Negative charged surface: 232.337	Volume: 323.875
Hydrophobic surface: 481.713	Hydrophilic surface: 95.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.