MMsINC Database Search


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MMsINC code: MMs00589430

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(CC(=O)N1CCC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H25NO2/c1-16-3-5-18(6-4-16)19-7-9-20(10-8-19)24-15-21(23)22-13-11-17(2)12-14-22/h3-10,17H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3086 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.67151	SlogP: 4.29932	Reactive groups: 0

Topological Properties
Globularity: 0.017067	Sterimol/B1: 3.02564	Sterimol/B2: 3.33022	Sterimol/B3: 3.47702
Sterimol/B4: 6.04813	Sterimol/L: 20.6435

Surface and Volume Properties
Accessible surface: 625.331	Positive charged surface: 390.297	Negative charged surface: 224.413	Volume: 337.125
Hydrophobic surface: 561.227	Hydrophilic surface: 64.104

Pharmacophoric Properties
Hydrogen bond donors: 0	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.