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MMsINC code: MMs03065305

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O(CCCC)c1cc(ccc1)C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H26N2O/c1-3-4-12-25-17-7-5-6-16(14-17)21-22-18(10-11-23-21)19-13-15(2)8-9-20(19)24-22/h5-9,13-14,21,23-24H,3-4,10-12H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7978 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.08847	SlogP: 4.98579	Reactive groups: 0

Topological Properties
Globularity: 0.0476108	Sterimol/B1: 2.88808	Sterimol/B2: 4.0736	Sterimol/B3: 5.21396
Sterimol/B4: 7.28754	Sterimol/L: 19.5247

Surface and Volume Properties
Accessible surface: 640.798	Positive charged surface: 443.872	Negative charged surface: 192.311	Volume: 350.5
Hydrophobic surface: 580.841	Hydrophilic surface: 59.957

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

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

MMs03065306
PUBCHEM-ZINC03738354