MMsINC Database Search


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MMsINC code: MMs01034576

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

o1cccc1CNC(=O)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-15-18(19(25)21-14-17-10-7-13-26-17)20(23-11-5-6-12-23)24(22-15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4519 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.99013	SlogP: 3.76082	Reactive groups: 0

Topological Properties
Globularity: 0.0951167	Sterimol/B1: 2.35645	Sterimol/B2: 3.93052	Sterimol/B3: 4.114
Sterimol/B4: 9.27411	Sterimol/L: 16.5799

Surface and Volume Properties
Accessible surface: 604.998	Positive charged surface: 316.829	Negative charged surface: 288.17	Volume: 336.25
Hydrophobic surface: 520.914	Hydrophilic surface: 84.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.