MMsINC Database Search


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MMsINC code: MMs02333567

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1c2c(nc1N1CC(N(CC1C)c1oc3c(n1)cccc3)C)cccc2

InChI:

InChI=1/C20H20N4O2/c1-13-11-24(20-22-16-8-4-6-10-18(16)26-20)14(2)12-23(13)19-21-15-7-3-5-9-17(15)25-19/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.126 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -6.3008	SlogP: 4.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0496876	Sterimol/B1: 2.48209	Sterimol/B2: 2.72751	Sterimol/B3: 5.05113
Sterimol/B4: 6.24518	Sterimol/L: 19.2768

Surface and Volume Properties
Accessible surface: 607.22	Positive charged surface: 380.236	Negative charged surface: 226.984	Volume: 331.125
Hydrophobic surface: 496.635	Hydrophilic surface: 110.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.