MMsINC Database Search


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MMsINC code: MMs01138487

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCC)C

InChI:

InChI=1/C20H23N3O2/c1-4-13-21-14(2)19-22-16-10-6-5-9-15(16)20(24)23(19)17-11-7-8-12-18(17)25-3/h5-12,14,21H,4,13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.065 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.58283	SlogP: 3.7737	Reactive groups: 0

Topological Properties
Globularity: 0.202555	Sterimol/B1: 4.39868	Sterimol/B2: 4.59141	Sterimol/B3: 5.0418
Sterimol/B4: 8.07244	Sterimol/L: 14.8231

Surface and Volume Properties
Accessible surface: 609.515	Positive charged surface: 411.395	Negative charged surface: 198.119	Volume: 339.5
Hydrophobic surface: 520.849	Hydrophilic surface: 88.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01138488
COMGENEX-ZINC04421929