MMsINC Database Search


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MMsINC code: MMs00725590

Type: Neutral
Formula: C₂₅H₂₇NO₂

SMILES:

O(CCOCCN1CCc2c(C1)cccc2)c1ccccc1-c1ccccc1

InChI:

InChI=1/C25H27NO2/c1-2-9-22(10-3-1)24-12-6-7-13-25(24)28-19-18-27-17-16-26-15-14-21-8-4-5-11-23(21)20-26/h1-13H,14-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.827 kcal/mol

Physical Properties
Molecular Weight: 373.496 g/mol	logS: -5.85394	SlogP: 5.07367	Reactive groups: 0

Topological Properties
Globularity: 0.128919	Sterimol/B1: 2.56052	Sterimol/B2: 3.94811	Sterimol/B3: 5.07078
Sterimol/B4: 9.5599	Sterimol/L: 16.9008

Surface and Volume Properties
Accessible surface: 689.581	Positive charged surface: 458.335	Negative charged surface: 226.46	Volume: 392.75
Hydrophobic surface: 685.507	Hydrophilic surface: 4.0740000000001

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

MMs00725591
CHEMBRIDGE-ZINC02845413