MMsINC Database Search


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MMsINC code: MMs00961126

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCc1cccnc1)cccc2)C

InChI:

InChI=1/C20H18N4O2/c1-23-17(19(25)22-12-13-6-5-9-21-11-13)10-15-18(23)14-7-3-4-8-16(14)24(2)20(15)26/h3-11H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.386 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.1446	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0317046	Sterimol/B1: 3.3764	Sterimol/B2: 3.82199	Sterimol/B3: 3.91615
Sterimol/B4: 6.81391	Sterimol/L: 16.4433

Surface and Volume Properties
Accessible surface: 586.452	Positive charged surface: 383.168	Negative charged surface: 203.284	Volume: 327.5
Hydrophobic surface: 471.039	Hydrophilic surface: 115.413

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.