MMsINC Database Search


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MMsINC code: MMs01006930

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.437 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.60096	SlogP: 3.73971	Reactive groups: 0

Topological Properties
Globularity: 0.132594	Sterimol/B1: 3.58497	Sterimol/B2: 4.89221	Sterimol/B3: 5.47178
Sterimol/B4: 8.31966	Sterimol/L: 16.8287

Surface and Volume Properties
Accessible surface: 679.582	Positive charged surface: 442.817	Negative charged surface: 236.765	Volume: 390.5
Hydrophobic surface: 585.603	Hydrophilic surface: 93.979

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.