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CHEMBRIDGE-ZINC01249883

MMsINC code: MMs00693576

Type: Ionized
Formula: C₂₃H₃₃N₄O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C23H32N4O3/c1-6-26(7-2)12-13-27-19-11-9-8-10-18(19)25-23(27)24-16-17-14-20(28-3)22(30-5)21(15-17)29-4/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0184 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -4.54375	SlogP: 3.1317	Reactive groups: 0

Topological Properties
Globularity: 0.126482	Sterimol/B1: 3.61396	Sterimol/B2: 4.29119	Sterimol/B3: 5.24365
Sterimol/B4: 9.48377	Sterimol/L: 17.0521

Surface and Volume Properties
Accessible surface: 764.419	Positive charged surface: 597.918	Negative charged surface: 166.5	Volume: 429.25
Hydrophobic surface: 650.959	Hydrophilic surface: 113.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00693575
CHEMBRIDGE-ZINC01249883