MMsINC Database Search


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MMsINC code: MMs03866870

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

O(CC(=O)c1c2c(n(c1)CCCOc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H23NO3/c27-25(19-29-21-12-5-2-6-13-21)23-18-26(24-15-8-7-14-22(23)24)16-9-17-28-20-10-3-1-4-11-20/h1-8,10-15,18H,9,16-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.369 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -5.76491	SlogP: 5.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0342975	Sterimol/B1: 3.46905	Sterimol/B2: 3.56232	Sterimol/B3: 4.03044
Sterimol/B4: 10.3516	Sterimol/L: 20.772

Surface and Volume Properties
Accessible surface: 717.489	Positive charged surface: 405.823	Negative charged surface: 305.18	Volume: 386
Hydrophobic surface: 660.715	Hydrophilic surface: 56.774

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.