MMsINC Database Search


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MMsINC code: MMs01621306

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1ccccc1C(C)C

InChI:

InChI=1/C21H29NO2/c1-14(2)18-5-3-4-6-19(18)24-13-20(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-13H2,1-2H3,(H,22,23)/t15-,16+,17-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5011 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -5.62522	SlogP: 4.2738	Reactive groups: 0

Topological Properties
Globularity: 0.0666819	Sterimol/B1: 2.3753	Sterimol/B2: 2.56349	Sterimol/B3: 4.87648
Sterimol/B4: 7.39107	Sterimol/L: 16.1809

Surface and Volume Properties
Accessible surface: 603.702	Positive charged surface: 444.728	Negative charged surface: 158.974	Volume: 340.25
Hydrophobic surface: 528.292	Hydrophilic surface: 75.41

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.