MMsINC Database Search


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MMsINC code: MMs00709073

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(NCc2ncccc2)cc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.371 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.03197	SlogP: 4.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0332356	Sterimol/B1: 2.17097	Sterimol/B2: 3.56479	Sterimol/B3: 3.74535
Sterimol/B4: 7.49306	Sterimol/L: 20.0473

Surface and Volume Properties
Accessible surface: 618.572	Positive charged surface: 412.981	Negative charged surface: 205.592	Volume: 325.375
Hydrophobic surface: 545.938	Hydrophilic surface: 72.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.