MMsINC Database Search


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MMsINC code: MMs00251437

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(C)c1cc2C=C(CN(C(=O)CC)C3CCCCC3)C(=O)Nc2cc1OC

InChI:

InChI=1/C21H28N2O4/c1-4-20(24)23(16-8-6-5-7-9-16)13-15-10-14-11-18(26-2)19(27-3)12-17(14)22-21(15)25/h10-12,16H,4-9,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.808 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -4.07239	SlogP: 3.6106	Reactive groups: 0

Topological Properties
Globularity: 0.101404	Sterimol/B1: 2.271	Sterimol/B2: 3.25678	Sterimol/B3: 5.07984
Sterimol/B4: 8.73056	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 634.042	Positive charged surface: 493.833	Negative charged surface: 140.209	Volume: 365.125
Hydrophobic surface: 517.01	Hydrophilic surface: 117.032

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.