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MMsINC code: MMs03217845

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

OC(Cc1ccccc1)CN1CC2N(CC1)c1c(CC2)cccc1

InChI:

InChI=1/C21H26N2O/c24-20(14-17-6-2-1-3-7-17)16-22-12-13-23-19(15-22)11-10-18-8-4-5-9-21(18)23/h1-9,19-20,24H,10-16H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.434 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -3.37149	SlogP: 2.72694	Reactive groups: 0

Topological Properties
Globularity: 0.0556884	Sterimol/B1: 3.13265	Sterimol/B2: 3.13913	Sterimol/B3: 4.13756
Sterimol/B4: 6.14706	Sterimol/L: 18.1238

Surface and Volume Properties
Accessible surface: 591.948	Positive charged surface: 404.905	Negative charged surface: 187.043	Volume: 337.875
Hydrophobic surface: 551.123	Hydrophilic surface: 40.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03217846
PUBCHEM-ZINC05162362