MMsINC Database Search


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MMsINC code: MMs01481182

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C21H25NO3/c1-15-9-11-18(12-10-15)22-20(23)14-25-21(24)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,15,18H,9-14H2,1H3,(H,22,23)/t15-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7417 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.86489	SlogP: 3.62037	Reactive groups: 1

Topological Properties
Globularity: 0.0308131	Sterimol/B1: 3.17386	Sterimol/B2: 3.85558	Sterimol/B3: 4.52005
Sterimol/B4: 5.24748	Sterimol/L: 19.9111

Surface and Volume Properties
Accessible surface: 646.042	Positive charged surface: 430.373	Negative charged surface: 205.909	Volume: 342.875
Hydrophobic surface: 547.266	Hydrophilic surface: 98.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.