MMsINC Database Search


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MMsINC code: MMs03811696

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

OCC(NC(=O)c1cc2c(cc1)cccc2)C(=O)N(CCC)CCC

InChI:

InChI=1/C20H26N2O3/c1-3-11-22(12-4-2)20(25)18(14-23)21-19(24)17-10-9-15-7-5-6-8-16(15)13-17/h5-10,13,18,23H,3-4,11-12,14H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3444 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.33089	SlogP: 2.5791	Reactive groups: 0

Topological Properties
Globularity: 0.0638402	Sterimol/B1: 2.23426	Sterimol/B2: 2.71745	Sterimol/B3: 5.23792
Sterimol/B4: 8.94531	Sterimol/L: 17.4392

Surface and Volume Properties
Accessible surface: 642.937	Positive charged surface: 402.676	Negative charged surface: 229.265	Volume: 348
Hydrophobic surface: 499.948	Hydrophilic surface: 142.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.