MMsINC Database Search


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MMsINC code: MMs00145175

Type: Neutral
Formula: C₂₂H₂₀N₄O₃

SMILES:

O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(O)cc1)C)-c1ccccc1

InChI:

InChI=1/C22H20N4O3/c1-3-28-18-11-14(9-10-17(18)27)20-16(12-23)21(24)29-22-19(20)13(2)25-26(22)15-7-5-4-6-8-15/h4-11,20,27H,3,24H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.182 kcal/mol

Physical Properties
Molecular Weight: 388.427 g/mol	logS: -5.08165	SlogP: 3.5032	Reactive groups: 0

Topological Properties
Globularity: 0.117329	Sterimol/B1: 3.49723	Sterimol/B2: 3.92671	Sterimol/B3: 5.89127
Sterimol/B4: 7.04175	Sterimol/L: 18.196

Surface and Volume Properties
Accessible surface: 652.273	Positive charged surface: 387.973	Negative charged surface: 264.3	Volume: 366.625
Hydrophobic surface: 447.161	Hydrophilic surface: 205.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.