MMsINC Database Search


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MMsINC code: MMs01121014

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)C(N)Cc1ccccc1)C

InChI:

InChI=1/C20H26N2O3/c1-22(20(23)17(21)13-15-7-5-4-6-8-15)12-11-16-9-10-18(24-2)19(14-16)25-3/h4-10,14,17H,11-13,21H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.027 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.10798	SlogP: 2.27464	Reactive groups: 0

Topological Properties
Globularity: 0.0222865	Sterimol/B1: 2.19129	Sterimol/B2: 2.9177	Sterimol/B3: 3.24147
Sterimol/B4: 7.54713	Sterimol/L: 20.5803

Surface and Volume Properties
Accessible surface: 641.03	Positive charged surface: 468.839	Negative charged surface: 172.191	Volume: 353
Hydrophobic surface: 554.545	Hydrophilic surface: 86.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01121013
COMGENEX-ZINC00252268