MMsINC Database Search


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MMsINC code: MMs00156443

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(CCC(=O)NCCc2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N4O3/c25-18(21-11-9-17-22-15-7-3-4-8-16(15)23-17)10-12-24-19(26)13-5-1-2-6-14(13)20(24)27/h1-8H,9-12H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.07011	SlogP: 1.90787	Reactive groups: 0

Topological Properties
Globularity: 0.0221673	Sterimol/B1: 2.87122	Sterimol/B2: 3.40619	Sterimol/B3: 3.66214
Sterimol/B4: 4.98353	Sterimol/L: 22.1341

Surface and Volume Properties
Accessible surface: 652.615	Positive charged surface: 391.842	Negative charged surface: 260.773	Volume: 337.5
Hydrophobic surface: 485.14	Hydrophilic surface: 167.475

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.