MMsINC Database Search


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MMsINC code: MMs01071490

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4O2/c1-4-18-8-10-19(11-9-18)26-22(29)15-27-23-21(6-5-13-25-23)24(30)28(27)20-12-7-16(2)17(3)14-20/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)=153.298 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.18664	SlogP: 4.28131	Reactive groups: 0

Topological Properties
Globularity: 0.109546	Sterimol/B1: 4.13495	Sterimol/B2: 4.2001	Sterimol/B3: 5.96546
Sterimol/B4: 8.68343	Sterimol/L: 16.0022

Surface and Volume Properties
Accessible surface: 693.936	Positive charged surface: 442.812	Negative charged surface: 251.124	Volume: 394.875
Hydrophobic surface: 583.649	Hydrophilic surface: 110.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.