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MMsINC code: MMs00818337

Type: Ionized
Formula: C₂₁H₂₇N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)C\C=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C21H26N4O2/c1-22(2)19-7-5-18(6-8-19)4-3-13-23-14-16-24(17-15-23)20-9-11-21(12-10-20)25(26)27/h3-12H,13-17H2,1-2H3/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.228 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -4.32599	SlogP: 2.0791	Reactive groups: 0

Topological Properties
Globularity: 0.0475584	Sterimol/B1: 3.35593	Sterimol/B2: 4.05919	Sterimol/B3: 4.5801
Sterimol/B4: 5.93662	Sterimol/L: 22.2492

Surface and Volume Properties
Accessible surface: 676.932	Positive charged surface: 471.018	Negative charged surface: 205.914	Volume: 377
Hydrophobic surface: 553.068	Hydrophilic surface: 123.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00818336
CHEMBRIDGE-ZINC04981010