MMsINC Database Search


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MMsINC code: MMs00911912

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)N(C)C1(CCCCC1)C(=O)NC1CCCC1

InChI:

InChI=1/C21H28N2O4/c1-23(19(24)15-9-10-17-18(13-15)27-14-26-17)21(11-5-2-6-12-21)20(25)22-16-7-3-4-8-16/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=474.586 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.97975	SlogP: 3.249	Reactive groups: 0

Topological Properties
Globularity: 0.192891	Sterimol/B1: 2.50094	Sterimol/B2: 5.04303	Sterimol/B3: 5.92165
Sterimol/B4: 6.90268	Sterimol/L: 13.1233

Surface and Volume Properties
Accessible surface: 551.577	Positive charged surface: 408.534	Negative charged surface: 143.042	Volume: 348.125
Hydrophobic surface: 453.624	Hydrophilic surface: 97.953

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.