MMsINC Database Search


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MMsINC code: MMs00650918

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)N(CCC)CCC

InChI:

InChI=1/C24H28N2O3/c1-5-13-26(14-6-2)24(27)20-16-22(25-21-10-8-7-9-18(20)21)19-12-11-17(28-3)15-23(19)29-4/h7-12,15-16H,5-6,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.843 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -5.56746	SlogP: 5.1812	Reactive groups: 0

Topological Properties
Globularity: 0.142334	Sterimol/B1: 2.30888	Sterimol/B2: 5.80349	Sterimol/B3: 7.13055
Sterimol/B4: 8.00572	Sterimol/L: 15.3994

Surface and Volume Properties
Accessible surface: 683.479	Positive charged surface: 480.96	Negative charged surface: 195.869	Volume: 399.375
Hydrophobic surface: 590.027	Hydrophilic surface: 93.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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.