MMsINC Database Search


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MMsINC code: MMs00724233

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

Oc1c(cc(cc1-c1[nH]c2c(n1)cccc2)C(C)(C)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H22N4O/c1-24(2,3)14-12-15(22-25-17-8-4-5-9-18(17)26-22)21(29)16(13-14)23-27-19-10-6-7-11-20(19)28-23/h4-13,29H,1-3H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9428 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -9.25323	SlogP: 5.7763	Reactive groups: 0

Topological Properties
Globularity: 0.026566	Sterimol/B1: 2.37702	Sterimol/B2: 2.5749	Sterimol/B3: 4.87216
Sterimol/B4: 10.0961	Sterimol/L: 18.6171

Surface and Volume Properties
Accessible surface: 665.684	Positive charged surface: 400.657	Negative charged surface: 265.026	Volume: 376.25
Hydrophobic surface: 530.544	Hydrophilic surface: 135.14

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.