MMsINC Database Search


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MMsINC code: MMs01029411

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C24H22N4O2/c1-17-8-10-18(11-9-17)15-26-23(29)16-28-24(30)21-7-3-2-6-20(21)22(27-28)13-19-5-4-12-25-14-19/h2-12,14H,13,15-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.13 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.07108	SlogP: 3.37539	Reactive groups: 0

Topological Properties
Globularity: 0.0397398	Sterimol/B1: 3.10204	Sterimol/B2: 3.95224	Sterimol/B3: 5.96396
Sterimol/B4: 7.19346	Sterimol/L: 19.227

Surface and Volume Properties
Accessible surface: 707.452	Positive charged surface: 456.371	Negative charged surface: 251.081	Volume: 389.875
Hydrophobic surface: 600.694	Hydrophilic surface: 106.758

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.