MMsINC Database Search


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MMsINC code: MMs01070273

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O2/c1-15-8-10-19(11-9-15)28-23-22(17(3)27-28)21(12-16(2)26-23)24(29)25-14-18-6-5-7-20(13-18)30-4/h5-13H,14H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.704 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.4295	SlogP: 4.55076	Reactive groups: 0

Topological Properties
Globularity: 0.0729721	Sterimol/B1: 4.06679	Sterimol/B2: 5.02313	Sterimol/B3: 5.19104
Sterimol/B4: 6.08717	Sterimol/L: 21.1301

Surface and Volume Properties
Accessible surface: 718.394	Positive charged surface: 465.832	Negative charged surface: 246.865	Volume: 397.875
Hydrophobic surface: 661.638	Hydrophilic surface: 56.756

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.