MMsINC Database Search


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MMsINC code: MMs01179905

Type: Neutral
Formula: C₂₃H₂₁N₄O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ncccc1)Cc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C23H20N4O3/c1-26-19-8-3-2-6-17(19)25-22(26)14-27(23(28)18-7-4-5-11-24-18)13-16-9-10-20-21(12-16)30-15-29-20/h2-12H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4055 kcal/mol

Physical Properties
Molecular Weight: 401.446 g/mol	logS: -3.93184	SlogP: 3.8507	Reactive groups: 0

Topological Properties
Globularity: 0.0615215	Sterimol/B1: 2.31023	Sterimol/B2: 2.48994	Sterimol/B3: 4.71145
Sterimol/B4: 10.385	Sterimol/L: 17.7574

Surface and Volume Properties
Accessible surface: 640.29	Positive charged surface: 421.243	Negative charged surface: 219.047	Volume: 381.5
Hydrophobic surface: 506.67	Hydrophilic surface: 133.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01179906
COMGENEX-ZINC06677459