MMsINC Database Search


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MMsINC code: MMs00415569

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C24H26N4O2/c1-17-16-21(18-8-4-3-5-9-18)27-24(25-17)28-14-12-19(13-15-28)23(29)26-20-10-6-7-11-22(20)30-2/h3-11,16,19H,12-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.339 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.88113	SlogP: 4.31572	Reactive groups: 0

Topological Properties
Globularity: 0.0596212	Sterimol/B1: 2.04369	Sterimol/B2: 4.40911	Sterimol/B3: 5.46515
Sterimol/B4: 9.65555	Sterimol/L: 20.5531

Surface and Volume Properties
Accessible surface: 718.503	Positive charged surface: 488.064	Negative charged surface: 224.847	Volume: 398
Hydrophobic surface: 652.332	Hydrophilic surface: 66.171

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.