MMsINC Database Search


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MMsINC code: MMs02678569

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(N1CCCC1)c1ccccc1NC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C20H18N4O2/c25-19(14-7-8-17-18(13-14)22-10-9-21-17)23-16-6-2-1-5-15(16)20(26)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.199 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.24659	SlogP: 3.1181	Reactive groups: 0

Topological Properties
Globularity: 0.021137	Sterimol/B1: 3.04342	Sterimol/B2: 3.05846	Sterimol/B3: 3.62063
Sterimol/B4: 8.47809	Sterimol/L: 17.575

Surface and Volume Properties
Accessible surface: 599.576	Positive charged surface: 409.908	Negative charged surface: 189.668	Volume: 325.75
Hydrophobic surface: 500.765	Hydrophilic surface: 98.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.