MMsINC Database Search


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MMsINC code: MMs01365246

Type: Neutral
Formula: C₂₀H₂₀N₃O₃+

SMILES:

O(Cc1[nH+]c2cc(ccc2n1CC)C(OCC)=O)c1ccccc1C#N

InChI:

InChI=1/C20H19N3O3/c1-3-23-17-10-9-14(20(24)25-4-2)11-16(17)22-19(23)13-26-18-8-6-5-7-15(18)12-21/h5-11H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0983 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -4.71138	SlogP: 3.63548	Reactive groups: 0

Topological Properties
Globularity: 0.046495	Sterimol/B1: 2.38541	Sterimol/B2: 3.39924	Sterimol/B3: 4.99957
Sterimol/B4: 6.7534	Sterimol/L: 20.5063

Surface and Volume Properties
Accessible surface: 624.94	Positive charged surface: 406.689	Negative charged surface: 218.251	Volume: 344.25
Hydrophobic surface: 426.338	Hydrophilic surface: 198.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01365247
ENAMINE-ZINC03313218