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MMsINC code: MMs01148418

Type: Ionized
Formula: C₂₀H₂₉N₄O₃+

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1cc(OC)ccc1

InChI:

InChI=1/C20H28N4O3/c1-26-16-9-7-8-15(14-16)19-22-20(27-23-19)17-10-4-6-13-24(17)18(25)11-3-2-5-12-21/h7-9,14,17H,2-6,10-13,21H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8546 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.1826	SlogP: 2.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0658266	Sterimol/B1: 2.61431	Sterimol/B2: 3.77222	Sterimol/B3: 5.43209
Sterimol/B4: 10.7068	Sterimol/L: 17.6458

Surface and Volume Properties
Accessible surface: 705.378	Positive charged surface: 552.467	Negative charged surface: 152.91	Volume: 376.25
Hydrophobic surface: 553.786	Hydrophilic surface: 151.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01148417
COMGENEX-ZINC04573776