MMsINC Database Search


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MMsINC code: MMs03152599

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)CNc1ccccc1C

InChI:

InChI=1/C23H25NO2/c1-17-8-10-19(11-9-17)16-26-22-13-12-20(14-23(22)25-3)15-24-21-7-5-4-6-18(21)2/h4-14,24H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.259 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -5.45229	SlogP: 6.03594	Reactive groups: 0

Topological Properties
Globularity: 0.0628075	Sterimol/B1: 3.6575	Sterimol/B2: 3.94926	Sterimol/B3: 4.22971
Sterimol/B4: 5.69737	Sterimol/L: 21.3172

Surface and Volume Properties
Accessible surface: 687.828	Positive charged surface: 444.502	Negative charged surface: 243.326	Volume: 366.125
Hydrophobic surface: 663.822	Hydrophilic surface: 24.006

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.