MMsINC Database Search


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MMsINC code: MMs00628151

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C(CC)C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-21(25-20-11-7-4-8-12-20)22(24)23-15-13-19(14-16-23)17-18-9-5-3-6-10-18/h3-12,19,21H,2,13-17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.182 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.80235	SlogP: 4.32527	Reactive groups: 0

Topological Properties
Globularity: 0.0960549	Sterimol/B1: 2.55494	Sterimol/B2: 4.54983	Sterimol/B3: 5.94613
Sterimol/B4: 6.00864	Sterimol/L: 17.7166

Surface and Volume Properties
Accessible surface: 617.339	Positive charged surface: 393.432	Negative charged surface: 223.907	Volume: 353
Hydrophobic surface: 562.912	Hydrophilic surface: 54.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.