MMsINC Database Search


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MMsINC code: MMs01237198

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-28-23-15-12-20(13-16-23)14-17-25(27)26-19-18-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,15-16,24H,14,17-19H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5982 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -5.19838	SlogP: 4.96617	Reactive groups: 0

Topological Properties
Globularity: 0.0545406	Sterimol/B1: 3.81651	Sterimol/B2: 3.86384	Sterimol/B3: 4.03093
Sterimol/B4: 7.49951	Sterimol/L: 20.6722

Surface and Volume Properties
Accessible surface: 709.651	Positive charged surface: 462.114	Negative charged surface: 247.537	Volume: 390
Hydrophobic surface: 649.265	Hydrophilic surface: 60.386

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.