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MMsINC code: MMs03199987

Type: Ionized
Formula: C₂₃H₃₄N₅O₃+

SMILES:

O(CCN(C(=O)c1ncc(nc1)C)CCC(=O)N(Cc1ccccc1)CC[NH+](C)C)C

InChI:

InChI=1/C23H33N5O3/c1-19-16-25-21(17-24-19)23(30)27(14-15-31-4)11-10-22(29)28(13-12-26(2)3)18-20-8-6-5-7-9-20/h5-9,16-17H,10-15,18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.676 kcal/mol

Physical Properties
Molecular Weight: 428.557 g/mol	logS: -1.10759	SlogP: 0.70342	Reactive groups: 0

Topological Properties
Globularity: 0.166668	Sterimol/B1: 2.53963	Sterimol/B2: 4.0185	Sterimol/B3: 7.17351
Sterimol/B4: 8.26399	Sterimol/L: 18.8434

Surface and Volume Properties
Accessible surface: 793.803	Positive charged surface: 627.6	Negative charged surface: 166.203	Volume: 446.375
Hydrophobic surface: 655.48	Hydrophilic surface: 138.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs03199986
PUBCHEM-ZINC05099969