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MMsINC code: MMs03058056

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(N1CCNCC1)c1ccc(OC)cc1

InChI:

InChI=1/C22H30N2O3/c1-4-26-20-11-8-18(16-21(20)27-5-2)22(24-14-12-23-13-15-24)17-6-9-19(25-3)10-7-17/h6-11,16,22-23H,4-5,12-15H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.652 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -3.74557	SlogP: 3.5827	Reactive groups: 0

Topological Properties
Globularity: 0.336821	Sterimol/B1: 2.56014	Sterimol/B2: 5.95598	Sterimol/B3: 6.97806
Sterimol/B4: 9.19815	Sterimol/L: 14.8413

Surface and Volume Properties
Accessible surface: 682.137	Positive charged surface: 540.895	Negative charged surface: 141.242	Volume: 379.5
Hydrophobic surface: 585.195	Hydrophilic surface: 96.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03058057
PUBCHEM-ZINC03725760