MMsINC Database Search


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MMsINC code: MMs01330190

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C24H26N2O3/c1-4-20-17(3)23(19-13-9-10-14-21(19)25-20)24(28)29-16-22(27)26(5-2)15-18-11-7-6-8-12-18/h6-14H,4-5,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4022 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.19247	SlogP: 4.57749	Reactive groups: 0

Topological Properties
Globularity: 0.0787523	Sterimol/B1: 2.49339	Sterimol/B2: 3.25851	Sterimol/B3: 4.57761
Sterimol/B4: 9.48621	Sterimol/L: 17.0774

Surface and Volume Properties
Accessible surface: 706.796	Positive charged surface: 415.479	Negative charged surface: 285.116	Volume: 395
Hydrophobic surface: 586.693	Hydrophilic surface: 120.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.