MMsINC Database Search


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MMsINC code: MMs00536077

Type: Neutral
Formula: C₂₄H₂₀N₄O

SMILES:

O=C(N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H20N4O/c1-18-12-14-20(15-13-18)24(29)26-25-16-21-17-28(22-10-6-3-7-11-22)27-23(21)19-8-4-2-5-9-19/h2-17H,1H3,(H,26,29)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.074 kcal/mol

Physical Properties
Molecular Weight: 380.451 g/mol	logS: -6.56116	SlogP: 4.61162	Reactive groups: 0

Topological Properties
Globularity: 0.0109347	Sterimol/B1: 2.72813	Sterimol/B2: 3.26228	Sterimol/B3: 3.49695
Sterimol/B4: 8.3121	Sterimol/L: 20.9868

Surface and Volume Properties
Accessible surface: 675.094	Positive charged surface: 373.699	Negative charged surface: 301.394	Volume: 381.25
Hydrophobic surface: 596.167	Hydrophilic surface: 78.927

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.