MMsINC Database Search


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MMsINC code: MMs02787496

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1[nH]nc(c1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H20N4O/c1-15-7-9-17(10-8-15)16(2)24-27-23(28)22-14-21(25-26-22)20-12-11-18-5-3-4-6-19(18)13-20/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.363 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -7.18025	SlogP: 4.69232	Reactive groups: 0

Topological Properties
Globularity: 0.0018332	Sterimol/B1: 2.25507	Sterimol/B2: 2.51693	Sterimol/B3: 3.28323
Sterimol/B4: 5.36332	Sterimol/L: 23.4562

Surface and Volume Properties
Accessible surface: 677.958	Positive charged surface: 359.352	Negative charged surface: 306.945	Volume: 364.125
Hydrophobic surface: 554.995	Hydrophilic surface: 122.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.