MMsINC Database Search


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MMsINC code: MMs01160971

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)N(Cc1n(ccc1)Cc1ccccc1)CCC

InChI:

InChI=1/C24H28N2O3/c1-4-14-26(24(27)22-13-12-21(28-2)16-23(22)29-3)18-20-11-8-15-25(20)17-19-9-6-5-7-10-19/h5-13,15-16H,4,14,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.334 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -4.08071	SlogP: 5.1388	Reactive groups: 0

Topological Properties
Globularity: 0.0825273	Sterimol/B1: 2.53953	Sterimol/B2: 2.73118	Sterimol/B3: 5.13145
Sterimol/B4: 9.67284	Sterimol/L: 19.0212

Surface and Volume Properties
Accessible surface: 686.127	Positive charged surface: 469.624	Negative charged surface: 216.503	Volume: 403.25
Hydrophobic surface: 602.518	Hydrophilic surface: 83.609

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.