MMsINC Database Search


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MMsINC code: MMs01705517

Type: Neutral
Formula: C₂₅H₂₇NO₄

SMILES:

O(CC)c1ccc(cc1OC)CN(C(=O)c1ccccc1COc1ccccc1)C

InChI:

InChI=1/C25H27NO4/c1-4-29-23-15-14-19(16-24(23)28-3)17-26(2)25(27)22-13-9-8-10-20(22)18-30-21-11-6-5-7-12-21/h5-16H,4,17-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.838 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -5.43917	SlogP: 5.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0998081	Sterimol/B1: 3.20563	Sterimol/B2: 4.29086	Sterimol/B3: 4.87984
Sterimol/B4: 9.62465	Sterimol/L: 15.0654

Surface and Volume Properties
Accessible surface: 695.771	Positive charged surface: 475.55	Negative charged surface: 220.221	Volume: 409.5
Hydrophobic surface: 625.857	Hydrophilic surface: 69.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.