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MMsINC code: MMs03066626

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cccc2CC)c1CCCCN

InChI:

InChI=1/C21H26N2O/c1-3-15-9-8-12-16-17(10-6-7-14-22)21(23-20(15)16)18-11-4-5-13-19(18)24-2/h4-5,8-9,11-13,23H,3,6-7,10,14,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2748 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.92596	SlogP: 4.68724	Reactive groups: 0

Topological Properties
Globularity: 0.228374	Sterimol/B1: 3.0752	Sterimol/B2: 5.56862	Sterimol/B3: 5.93685
Sterimol/B4: 6.89769	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 625.842	Positive charged surface: 449.324	Negative charged surface: 172.131	Volume: 345.625
Hydrophobic surface: 520.822	Hydrophilic surface: 105.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03066627
PUBCHEM-ZINC03740980