MMsINC Database Search


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MMsINC code: MMs02039221

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O1CCOc2c1cc1c(ncc(C(=O)c3ccccc3)c1N1CCC(CC1)C)c2

InChI:

InChI=1/C24H24N2O3/c1-16-7-9-26(10-8-16)23-18-13-21-22(29-12-11-28-21)14-20(18)25-15-19(23)24(27)17-5-3-2-4-6-17/h2-6,13-16H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.344 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.49261	SlogP: 4.4733	Reactive groups: 0

Topological Properties
Globularity: 0.125878	Sterimol/B1: 2.14479	Sterimol/B2: 3.97459	Sterimol/B3: 4.6113
Sterimol/B4: 8.91857	Sterimol/L: 16.5557

Surface and Volume Properties
Accessible surface: 621.09	Positive charged surface: 435.814	Negative charged surface: 182.211	Volume: 374.25
Hydrophobic surface: 532.49	Hydrophilic surface: 88.6

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.