MMsINC Database Search


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MMsINC code: MMs01174690

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NCCc1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7116 kcal/mol

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

Topological Properties
Globularity: 0.0485534	Sterimol/B1: 1.969	Sterimol/B2: 3.51059	Sterimol/B3: 3.8774
Sterimol/B4: 13.5815	Sterimol/L: 18.3839

Surface and Volume Properties
Accessible surface: 712.029	Positive charged surface: 425.023	Negative charged surface: 287.006	Volume: 389.75
Hydrophobic surface: 641.235	Hydrophilic surface: 70.794

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.