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MMsINC code: MMs00703734

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H26N2O2/c1-28-24-13-7-10-21(25(24)29-18-19-8-3-2-4-9-19)16-26-15-14-20-17-27-23-12-6-5-11-22(20)23/h2-13,17,26-27H,14-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8631 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.11331	SlogP: 5.62057	Reactive groups: 0

Topological Properties
Globularity: 0.0475654	Sterimol/B1: 2.21197	Sterimol/B2: 4.52257	Sterimol/B3: 5.51435
Sterimol/B4: 7.25559	Sterimol/L: 17.7327

Surface and Volume Properties
Accessible surface: 681.385	Positive charged surface: 443.681	Negative charged surface: 233.421	Volume: 399
Hydrophobic surface: 603.253	Hydrophilic surface: 78.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00703735
CHEMBRIDGE-ZINC02181884