MMsINC Database Search


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MMsINC code: MMs00653421

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C20H26N2O4/c1-5-24-17-12-16(13-18(25-6-2)19(17)26-7-3)20(23)22-14(4)15-8-10-21-11-9-15/h8-14H,5-7H2,1-4H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9812 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -3.50075	SlogP: 3.8642	Reactive groups: 0

Topological Properties
Globularity: 0.0498647	Sterimol/B1: 2.56972	Sterimol/B2: 2.78446	Sterimol/B3: 4.49709
Sterimol/B4: 10.5468	Sterimol/L: 16.9718

Surface and Volume Properties
Accessible surface: 679.635	Positive charged surface: 493.717	Negative charged surface: 185.918	Volume: 362.375
Hydrophobic surface: 528.889	Hydrophilic surface: 150.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.