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MMsINC code: MMs01146754

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H26N4O3/c1-25(2)14-13-23-22(27)21-15-20(16-5-9-18(28-3)10-6-16)24-26(21)17-7-11-19(29-4)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4743 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.20728	SlogP: 1.4308	Reactive groups: 0

Topological Properties
Globularity: 0.046442	Sterimol/B1: 2.18653	Sterimol/B2: 2.98442	Sterimol/B3: 5.13711
Sterimol/B4: 12.7949	Sterimol/L: 19.007

Surface and Volume Properties
Accessible surface: 728.098	Positive charged surface: 543.924	Negative charged surface: 184.175	Volume: 397.125
Hydrophobic surface: 597.141	Hydrophilic surface: 130.957

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:

MMs01146753
COMGENEX-ZINC04562259