MMsINC Database Search


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MMsINC code: MMs01122896

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C20H22N4O/c1-13-6-7-14(2)18(11-13)24-19(20(25)21-15-8-9-15)12-16(22-24)17-5-4-10-23(17)3/h4-7,10-12,15H,8-9H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2825 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.72582	SlogP: 3.74604	Reactive groups: 0

Topological Properties
Globularity: 0.101656	Sterimol/B1: 2.34623	Sterimol/B2: 4.00386	Sterimol/B3: 6.06329
Sterimol/B4: 6.3245	Sterimol/L: 14.8686

Surface and Volume Properties
Accessible surface: 588.925	Positive charged surface: 350.139	Negative charged surface: 238.786	Volume: 339.875
Hydrophobic surface: 473.19	Hydrophilic surface: 115.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.