MMsINC Database Search


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MMsINC code: MMs01071502

Type: Neutral
Formula: C₂₄H₂₄N₄O₃

SMILES:

O(CC)c1ccccc1NC(=O)CN1N(C(=O)c2cccnc12)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4O3/c1-4-31-21-10-6-5-9-20(21)26-22(29)15-27-23-19(8-7-13-25-23)24(30)28(27)18-12-11-16(2)17(3)14-18/h5-14H,4,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.704 kcal/mol

Physical Properties
Molecular Weight: 416.481 g/mol	logS: -5.57509	SlogP: 4.11764	Reactive groups: 0

Topological Properties
Globularity: 0.163936	Sterimol/B1: 2.46739	Sterimol/B2: 6.01591	Sterimol/B3: 6.09924
Sterimol/B4: 8.12127	Sterimol/L: 15.6662

Surface and Volume Properties
Accessible surface: 721.887	Positive charged surface: 467.219	Negative charged surface: 254.668	Volume: 401.5
Hydrophobic surface: 609.233	Hydrophilic surface: 112.654

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.