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MMsINC code: MMs00362014

Type: Ionized
Formula: C₂₃H₃₄N₂O₄+2

SMILES:

O(C)c1c(OC)cc(cc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OCC)cc1

InChI:

InChI=1/C23H32N2O4/c1-5-29-20-8-6-18(7-9-20)16-24-10-12-25(13-11-24)17-19-14-21(26-2)23(28-4)22(15-19)27-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.367 kcal/mol

Physical Properties
Molecular Weight: 402.535 g/mol	logS: -3.55091	SlogP: 1.1275	Reactive groups: 0

Topological Properties
Globularity: 0.0817793	Sterimol/B1: 3.4526	Sterimol/B2: 4.09135	Sterimol/B3: 4.76717
Sterimol/B4: 8.29247	Sterimol/L: 20.3213

Surface and Volume Properties
Accessible surface: 753.194	Positive charged surface: 633.471	Negative charged surface: 119.722	Volume: 421.5
Hydrophobic surface: 661.184	Hydrophilic surface: 92.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00362013
ASINEX-ZINC04703392