MMsINC Database Search


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MMsINC code: MMs02561040

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(NNC(=C)c1ccccc1)c1[nH]nc-2c1CCc1c-2cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.073 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.07447	SlogP: 3.08054	Reactive groups: 1

Topological Properties
Globularity: 0.0047995	Sterimol/B1: 2.097	Sterimol/B2: 2.88968	Sterimol/B3: 2.92969
Sterimol/B4: 6.51113	Sterimol/L: 19.9354

Surface and Volume Properties
Accessible surface: 593.889	Positive charged surface: 327.144	Negative charged surface: 266.745	Volume: 319.625
Hydrophobic surface: 447.651	Hydrophilic surface: 146.238

Pharmacophoric Properties
Hydrogen bond donors: 4	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.