MMsINC Database Search


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MMsINC code: MMs00815095

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nc(nc2c1cccc2)-c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C24H20N4O2/c1-15(29)25-19-11-7-17(8-12-19)23-21-5-3-4-6-22(21)27-24(28-23)18-9-13-20(14-10-18)26-16(2)30/h3-14H,1-2H3,(H,25,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.33 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -7.63416	SlogP: 4.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0147649	Sterimol/B1: 2.53823	Sterimol/B2: 2.75704	Sterimol/B3: 2.98879
Sterimol/B4: 12.1191	Sterimol/L: 18.958

Surface and Volume Properties
Accessible surface: 687.079	Positive charged surface: 395.11	Negative charged surface: 279.652	Volume: 380.25
Hydrophobic surface: 553.75	Hydrophilic surface: 133.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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.