MMsINC Database Search


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MMsINC code: MMs03126045

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H24N4O/c1-18-8-6-11-20(16-18)28-23(17-21(26-28)22-12-7-15-27(22)2)24(29)25-14-13-19-9-4-3-5-10-19/h3-12,15-17H,13-14H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6156 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -4.84234	SlogP: 4.51789	Reactive groups: 0

Topological Properties
Globularity: 0.0550081	Sterimol/B1: 2.47368	Sterimol/B2: 2.80569	Sterimol/B3: 4.68029
Sterimol/B4: 12.3053	Sterimol/L: 18.1353

Surface and Volume Properties
Accessible surface: 706.897	Positive charged surface: 423.964	Negative charged surface: 282.933	Volume: 389.125
Hydrophobic surface: 636.388	Hydrophilic surface: 70.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.