MMsINC Database Search


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MMsINC code: MMs01029427

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C24H22N4O2/c1-2-18-9-3-6-12-21(18)26-23(29)16-28-24(30)20-11-5-4-10-19(20)22(27-28)14-17-8-7-13-25-15-17/h3-13,15H,2,14,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.198 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.32881	SlogP: 3.68524	Reactive groups: 0

Topological Properties
Globularity: 0.13573	Sterimol/B1: 2.32132	Sterimol/B2: 5.69952	Sterimol/B3: 6.73694
Sterimol/B4: 7.22215	Sterimol/L: 16.1384

Surface and Volume Properties
Accessible surface: 683.719	Positive charged surface: 439.236	Negative charged surface: 244.482	Volume: 389
Hydrophobic surface: 580.792	Hydrophilic surface: 102.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.