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MMsINC code: MMs01788400

Type: Ionized
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C19H22N4O2/c24-19(20-6-3-7-23-8-10-25-11-9-23)17-12-15-14-4-1-2-5-16(14)22-18(15)13-21-17/h1-2,4-5,12-13,22H,3,6-11H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3468 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.92912	SlogP: 0.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0426676	Sterimol/B1: 2.71082	Sterimol/B2: 3.20601	Sterimol/B3: 4.08112
Sterimol/B4: 6.5659	Sterimol/L: 20.2681

Surface and Volume Properties
Accessible surface: 619.723	Positive charged surface: 460.258	Negative charged surface: 149.98	Volume: 335.125
Hydrophobic surface: 497.794	Hydrophilic surface: 121.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01788399
IBS-ZINC02114503