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MMsINC code: MMs00895728

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCN(C)C)ccc1

InChI:

InChI=1/C20H22N4O3/c1-23(2)12-11-21-19(25)18-16-9-4-5-10-17(16)20(26)24(22-18)14-7-6-8-15(13-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.182 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.03016	SlogP: 1.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0516012	Sterimol/B1: 2.7599	Sterimol/B2: 4.1059	Sterimol/B3: 7.25551
Sterimol/B4: 8.08207	Sterimol/L: 15.0157

Surface and Volume Properties
Accessible surface: 647.342	Positive charged surface: 471.646	Negative charged surface: 175.696	Volume: 353.375
Hydrophobic surface: 558.825	Hydrophilic surface: 88.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00895729
CHEMDIV-ZINC02941748