MMsINC Database Search


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MMsINC code: MMs01525126

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C21H22N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)11-17(14-22)21(24)23-10-9-15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H,23,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.858 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.4043	SlogP: 2.97825	Reactive groups: 0

Topological Properties
Globularity: 0.110141	Sterimol/B1: 2.37777	Sterimol/B2: 3.22329	Sterimol/B3: 6.37735
Sterimol/B4: 8.99416	Sterimol/L: 16.7977

Surface and Volume Properties
Accessible surface: 666.857	Positive charged surface: 472.714	Negative charged surface: 194.143	Volume: 359.25
Hydrophobic surface: 549.134	Hydrophilic surface: 117.723

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