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MMsINC code: MMs01860076

Type: Ionized
Formula: C₂₂H₂₉N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCn1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccc(cc1)C

InChI:

InChI=1/C22H28N4O3/c1-16-5-7-17(8-6-16)20-19-18(23(2)22(28)24(3)21(19)27)15-26(20)10-4-9-25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6302 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -3.299	SlogP: 1.67692	Reactive groups: 0

Topological Properties
Globularity: 0.0892678	Sterimol/B1: 2.11645	Sterimol/B2: 3.74064	Sterimol/B3: 3.97349
Sterimol/B4: 12.0853	Sterimol/L: 17.4331

Surface and Volume Properties
Accessible surface: 695.235	Positive charged surface: 552.713	Negative charged surface: 142.522	Volume: 397.375
Hydrophobic surface: 581.989	Hydrophilic surface: 113.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01860075
IBS-ZINC02425876