MMsINC Database Search


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MMsINC code: MMs03437098

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27NO2/c1-22(2,3)19-10-5-17(6-11-19)9-14-21(24)23-16-15-18-7-12-20(25-4)13-8-18/h5-14H,15-16H2,1-4H3,(H,23,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.151 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -5.93616	SlogP: 4.36477	Reactive groups: 0

Topological Properties
Globularity: 0.026236	Sterimol/B1: 2.41333	Sterimol/B2: 3.81714	Sterimol/B3: 4.29524
Sterimol/B4: 5.25094	Sterimol/L: 23.028

Surface and Volume Properties
Accessible surface: 669.475	Positive charged surface: 433.163	Negative charged surface: 236.313	Volume: 360
Hydrophobic surface: 554.805	Hydrophilic surface: 114.67

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.