MMsINC Database Search


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MMsINC code: MMs02008211

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H24N4O/c1-16-6-7-18(21-15-28-13-5-12-25-23(28)27-21)14-20(16)26-22(29)17-8-10-19(11-9-17)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)=128.007 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.60832	SlogP: 5.59492	Reactive groups: 0

Topological Properties
Globularity: 0.0203918	Sterimol/B1: 2.32305	Sterimol/B2: 3.30431	Sterimol/B3: 3.52337
Sterimol/B4: 10.6365	Sterimol/L: 19.8399

Surface and Volume Properties
Accessible surface: 680.23	Positive charged surface: 409.398	Negative charged surface: 270.832	Volume: 385.5
Hydrophobic surface: 512.463	Hydrophilic surface: 167.767

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.