MMsINC Database Search


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MMsINC code: MMs00490993

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C1N(Cc2cccnc2)C(NCc2cccnc2)c2c1cccc2

InChI:

InChI=1/C20H18N4O/c25-20-18-8-2-1-7-17(18)19(23-13-15-5-3-9-21-11-15)24(20)14-16-6-4-10-22-12-16/h1-12,19,23H,13-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3245 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -2.21461	SlogP: 3.5493	Reactive groups: 0

Topological Properties
Globularity: 0.168667	Sterimol/B1: 2.53739	Sterimol/B2: 3.04017	Sterimol/B3: 4.48272
Sterimol/B4: 9.66697	Sterimol/L: 13.87

Surface and Volume Properties
Accessible surface: 561.964	Positive charged surface: 383.732	Negative charged surface: 178.232	Volume: 324.25
Hydrophobic surface: 477.932	Hydrophilic surface: 84.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.