MMsINC Database Search


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MMsINC code: MMs00336984

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(CC)c1cc(ccc1OCC(=O)N)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H18N4O3/c1-2-26-18-10-13(7-8-17(18)27-12-19(22)25)9-14(11-21)20-23-15-5-3-4-6-16(15)24-20/h3-10H,2,12H2,1H3,(H2,22,25)(H,23,24)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.723 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.97717	SlogP: 2.88988	Reactive groups: 0

Topological Properties
Globularity: 0.153367	Sterimol/B1: 2.33022	Sterimol/B2: 3.74435	Sterimol/B3: 5.60161
Sterimol/B4: 9.41169	Sterimol/L: 14.6813

Surface and Volume Properties
Accessible surface: 631.433	Positive charged surface: 393.292	Negative charged surface: 238.141	Volume: 340.5
Hydrophobic surface: 386.748	Hydrophilic surface: 244.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.