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MMsINC code: MMs01894005

Type: Neutral
Formula: C₂₇H₃₄N₂O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)CCCCCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C27H34N2O2/c1-30-27-15-7-6-14-25(27)29-20-18-28(19-21-29)17-8-2-3-9-22-31-26-16-10-12-23-11-4-5-13-24(23)26/h4-7,10-16H,2-3,8-9,17-22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.55 kcal/mol

Physical Properties
Molecular Weight: 418.581 g/mol	logS: -5.93908	SlogP: 5.6098	Reactive groups: 0

Topological Properties
Globularity: 0.027323	Sterimol/B1: 2.12063	Sterimol/B2: 3.16448	Sterimol/B3: 6.16232
Sterimol/B4: 6.58266	Sterimol/L: 24.8422

Surface and Volume Properties
Accessible surface: 786.686	Positive charged surface: 582.957	Negative charged surface: 194.582	Volume: 443.5
Hydrophobic surface: 768.992	Hydrophilic surface: 17.694

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: 0

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Ions/Tautomers related molecules

MMs01894006
IBS-ZINC04794503