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PUBCHEM-ZINC06504322

MMsINC code: MMs03773415

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O=C1N=C(Nc2c1cccc2)C[NH+](CC(=O)Nc1ccc(cc1)C(CC)C)C

InChI:

InChI=1/C22H26N4O2/c1-4-15(2)16-9-11-17(12-10-16)23-21(27)14-26(3)13-20-24-19-8-6-5-7-18(19)22(28)25-20/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H,24,25,28)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.08096	SlogP: 2.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0261001	Sterimol/B1: 2.64704	Sterimol/B2: 3.96597	Sterimol/B3: 5.02131
Sterimol/B4: 5.04608	Sterimol/L: 22.9075

Surface and Volume Properties
Accessible surface: 703.576	Positive charged surface: 475.978	Negative charged surface: 227.598	Volume: 387
Hydrophobic surface: 522.695	Hydrophilic surface: 180.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03773414
PUBCHEM-ZINC06504322