MMsINC Database Search


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MMsINC code: MMs03755723

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

OCCNc1ncnc2[nH]c(c(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1356 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.54144	SlogP: 3.6961	Reactive groups: 0

Topological Properties
Globularity: 0.0775416	Sterimol/B1: 2.54897	Sterimol/B2: 3.36446	Sterimol/B3: 3.60115
Sterimol/B4: 9.94023	Sterimol/L: 15.1726

Surface and Volume Properties
Accessible surface: 567.576	Positive charged surface: 397.823	Negative charged surface: 165.069	Volume: 324.375
Hydrophobic surface: 434.14	Hydrophilic surface: 133.436

Pharmacophoric Properties
Hydrogen bond donors: 4	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.