MMsINC Database Search


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MMsINC code: MMs00381739

Type: Neutral
Formula: C₂₄H₃₂N₄O₂

SMILES:

O(C)c1ccccc1Cn1c2nc(C)c(NC(=O)C(C)(C)C)cc2nc1CCCC

InChI:

InChI=1/C24H32N4O2/c1-7-8-13-21-26-19-14-18(27-23(29)24(3,4)5)16(2)25-22(19)28(21)15-17-11-9-10-12-20(17)30-6/h9-12,14H,7-8,13,15H2,1-6H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.183 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -5.84844	SlogP: 5.39019	Reactive groups: 0

Topological Properties
Globularity: 0.0905414	Sterimol/B1: 2.53554	Sterimol/B2: 2.87483	Sterimol/B3: 5.18566
Sterimol/B4: 9.2028	Sterimol/L: 17.5006

Surface and Volume Properties
Accessible surface: 683.026	Positive charged surface: 478.662	Negative charged surface: 204.363	Volume: 419.5
Hydrophobic surface: 551.714	Hydrophilic surface: 131.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.