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MMsINC code: MMs01183455

Type: Ionized
Formula: C₂₁H₂₆N₅O₃+

SMILES:

o1cnc(C(=O)N(Cc2nccn2C)CC[NH+]2CCOCC2)c1-c1ccccc1

InChI:

InChI=1/C21H25N5O3/c1-24-8-7-22-18(24)15-26(10-9-25-11-13-28-14-12-25)21(27)19-20(29-16-23-19)17-5-3-2-4-6-17/h2-8,16H,9-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8221 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -3.05058	SlogP: 1.2582	Reactive groups: 0

Topological Properties
Globularity: 0.161518	Sterimol/B1: 3.30312	Sterimol/B2: 3.45916	Sterimol/B3: 4.80865
Sterimol/B4: 8.40978	Sterimol/L: 15.3128

Surface and Volume Properties
Accessible surface: 648.156	Positive charged surface: 523.028	Negative charged surface: 125.129	Volume: 386.125
Hydrophobic surface: 547.958	Hydrophilic surface: 100.198

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

MMs01183453
COMGENEX-ZINC06688493