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MMsINC code: MMs01923659

Type: Ionized
Formula: C₁₈H₂₆N₇O₂+

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCCc1ccccc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C18H25N7O2/c1-2-23-10-12-24(13-11-23)17-15(25(26)27)16(19)21-18(22-17)20-9-8-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H3,19,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6633 kcal/mol

Physical Properties
Molecular Weight: 372.453 g/mol	logS: -3.9259	SlogP: 0.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0349644	Sterimol/B1: 3.01492	Sterimol/B2: 3.30479	Sterimol/B3: 3.71115
Sterimol/B4: 6.82045	Sterimol/L: 21.1398

Surface and Volume Properties
Accessible surface: 666.033	Positive charged surface: 472.947	Negative charged surface: 193.086	Volume: 363
Hydrophobic surface: 435.54	Hydrophilic surface: 230.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01923658
IBS-ZINC05120024