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MMsINC code: MMs00371104

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(C1CCCCC1)c1cc2c3CCCC4NCCn(c34)c2cc1

InChI:

InChI=1/C20H26N2O/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1831 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.71998	SlogP: 4.69527	Reactive groups: 0

Topological Properties
Globularity: 0.0554716	Sterimol/B1: 2.44571	Sterimol/B2: 3.26893	Sterimol/B3: 3.70201
Sterimol/B4: 8.2559	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 563.338	Positive charged surface: 436.941	Negative charged surface: 120.739	Volume: 319.25
Hydrophobic surface: 529.548	Hydrophilic surface: 33.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules

MMs00371105
ASINEX-ZINC04794858