MMsINC Database Search


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MMsINC code: MMs00510089

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)CC

InChI:

InChI=1/C24H28N2O2/c1-5-26-20-9-7-6-8-18(20)25-19-14-24(2,3)15-21(27)22(19)23(26)16-10-12-17(28-4)13-11-16/h6-13,23,25H,5,14-15H2,1-4H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.288 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -5.46028	SlogP: 5.427	Reactive groups: 1

Topological Properties
Globularity: 0.426961	Sterimol/B1: 2.15052	Sterimol/B2: 2.86502	Sterimol/B3: 7.74483
Sterimol/B4: 8.82157	Sterimol/L: 13.804

Surface and Volume Properties
Accessible surface: 604.39	Positive charged surface: 437.109	Negative charged surface: 167.281	Volume: 378.875
Hydrophobic surface: 502.641	Hydrophilic surface: 101.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.