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MMsINC code: MMs02507800

Type: Ionized
Formula: C₁₉H₂₄N₅O+

SMILES:

O=C(NCCNCC[NH3+])c1c2nc3c(cccc3C)c(N)c2ccc1

InChI:

InChI=1/C19H23N5O/c1-12-4-2-5-13-16(21)14-6-3-7-15(18(14)24-17(12)13)19(25)23-11-10-22-9-8-20/h2-7,22H,8-11,20H2,1H3,(H2,21,24)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5001 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -3.28149	SlogP: 0.83992	Reactive groups: 0

Topological Properties
Globularity: 0.0389844	Sterimol/B1: 3.04249	Sterimol/B2: 3.29978	Sterimol/B3: 3.88502
Sterimol/B4: 9.17616	Sterimol/L: 17.5025

Surface and Volume Properties
Accessible surface: 613.764	Positive charged surface: 442.088	Negative charged surface: 160.602	Volume: 340.25
Hydrophobic surface: 414.236	Hydrophilic surface: 199.528

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02507799
NCID-ZINC05850658