MMsINC Database Search


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MMsINC code: MMs02008324

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H24N4O/c1-16-21(27-23-25-13-6-14-28(16)23)18-7-5-8-20(15-18)26-22(29)17-9-11-19(12-10-17)24(2,3)4/h5-15H,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.172 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.76124	SlogP: 5.59492	Reactive groups: 0

Topological Properties
Globularity: 0.0274777	Sterimol/B1: 2.57448	Sterimol/B2: 4.1069	Sterimol/B3: 4.65363
Sterimol/B4: 7.5937	Sterimol/L: 19.6458

Surface and Volume Properties
Accessible surface: 673.806	Positive charged surface: 407.093	Negative charged surface: 266.714	Volume: 386.375
Hydrophobic surface: 507.549	Hydrophilic surface: 166.257

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.