MMsINC Database Search


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MMsINC code: MMs02620978

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1n2c(NC(C)=C(C(OCC)=O)C2c2ccccc2)c(C#N)c1C#N

InChI:

InChI=1/C20H18N4O3/c1-4-27-20(25)16-12(2)23-18-14(10-21)15(11-22)19(26-3)24(18)17(16)13-8-6-5-7-9-13/h5-9,17,23H,4H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5698 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.13377	SlogP: 3.18757	Reactive groups: 0

Topological Properties
Globularity: 0.232113	Sterimol/B1: 4.17581	Sterimol/B2: 5.1975	Sterimol/B3: 5.55816
Sterimol/B4: 6.15388	Sterimol/L: 16.0976

Surface and Volume Properties
Accessible surface: 611.563	Positive charged surface: 361.507	Negative charged surface: 250.056	Volume: 343.875
Hydrophobic surface: 401.099	Hydrophilic surface: 210.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.