MMsINC Database Search


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MMsINC code: MMs02783528

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC(C)C)c1ccc(cc1)\C=C/1\C(=O)N(C2CCCCC2)C(=O)NC\1=O

InChI:

InChI=1/C21H26N2O4/c1-14(2)13-27-17-10-8-15(9-11-17)12-18-19(24)22-21(26)23(20(18)25)16-6-4-3-5-7-16/h8-12,14,16H,3-7,13H2,1-2H3,(H,22,24,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9021 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.95738	SlogP: 3.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0320359	Sterimol/B1: 2.56765	Sterimol/B2: 2.6823	Sterimol/B3: 4.32497
Sterimol/B4: 5.11934	Sterimol/L: 21.282

Surface and Volume Properties
Accessible surface: 649.356	Positive charged surface: 447.823	Negative charged surface: 201.533	Volume: 357.125
Hydrophobic surface: 492.28	Hydrophilic surface: 157.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.