MMsINC Database Search


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MMsINC code: MMs00188018

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H29NO3/c1-3-26-21-11-10-20(17-22(21)27-4-2)23(25)24-14-12-19(13-15-24)16-18-8-6-5-7-9-18/h5-11,17,19H,3-4,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.55 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -4.95173	SlogP: 4.57887	Reactive groups: 0

Topological Properties
Globularity: 0.1228	Sterimol/B1: 2.46921	Sterimol/B2: 3.94571	Sterimol/B3: 5.0218
Sterimol/B4: 8.7845	Sterimol/L: 17.0513

Surface and Volume Properties
Accessible surface: 694.616	Positive charged surface: 484.978	Negative charged surface: 209.638	Volume: 380
Hydrophobic surface: 601.749	Hydrophilic surface: 92.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.