MMsINC Database Search


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MMsINC code: MMs02815287

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1cc2nc(n(c2cc1)CCc1ncccc1)-c1ncccc1

InChI:

InChI=1/C20H18N4O/c1-25-16-8-9-19-18(14-16)23-20(17-7-3-5-12-22-17)24(19)13-10-15-6-2-4-11-21-15/h2-9,11-12,14H,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4977 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -3.86944	SlogP: 4.01097	Reactive groups: 0

Topological Properties
Globularity: 0.0305882	Sterimol/B1: 2.71894	Sterimol/B2: 2.95895	Sterimol/B3: 5.37805
Sterimol/B4: 8.45873	Sterimol/L: 15.8742

Surface and Volume Properties
Accessible surface: 590.443	Positive charged surface: 406.092	Negative charged surface: 184.351	Volume: 324.5
Hydrophobic surface: 552.792	Hydrophilic surface: 37.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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.