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MMsINC code: MMs01818075

Type: Ionized
Formula: C₂₁H₂₄N₅O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)C[NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C21H23N5O3/c1-29-21(28)20-19(15-6-2-3-7-16(15)23-20)24-18(27)14-25-10-12-26(13-11-25)17-8-4-5-9-22-17/h2-9,23H,10-14H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9461 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -3.20873	SlogP: 0.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0414077	Sterimol/B1: 2.01998	Sterimol/B2: 2.89465	Sterimol/B3: 4.61463
Sterimol/B4: 10.1796	Sterimol/L: 19.2858

Surface and Volume Properties
Accessible surface: 682.192	Positive charged surface: 497.278	Negative charged surface: 179.662	Volume: 378.625
Hydrophobic surface: 553.074	Hydrophilic surface: 129.118

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:

MMs01818074
IBS-ZINC02262957