MMsINC Database Search


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MMsINC code: MMs00994955

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CC(Cc1ccc(cc1)C)C

InChI:

InChI=1/C22H29NO3/c1-16-5-7-18(8-6-16)13-17(2)14-22(24)23-12-11-19-9-10-20(25-3)21(15-19)26-4/h5-10,15,17H,11-14H2,1-4H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8087 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -4.90889	SlogP: 3.93976	Reactive groups: 0

Topological Properties
Globularity: 0.0553835	Sterimol/B1: 2.14462	Sterimol/B2: 4.28086	Sterimol/B3: 5.26487
Sterimol/B4: 5.82541	Sterimol/L: 21.993

Surface and Volume Properties
Accessible surface: 700.191	Positive charged surface: 505.755	Negative charged surface: 194.435	Volume: 375.25
Hydrophobic surface: 626.928	Hydrophilic surface: 73.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.