MMsINC Database Search


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MMsINC code: MMs02609185

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H19N3O/c1-24-19-8-6-16(7-9-19)18-12-21-20(22-13-18)23-11-10-15-4-2-3-5-17(15)14-23/h2-9,12-13H,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.062 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.24542	SlogP: 3.98127	Reactive groups: 0

Topological Properties
Globularity: 0.0148592	Sterimol/B1: 2.79631	Sterimol/B2: 3.13729	Sterimol/B3: 3.35452
Sterimol/B4: 4.90798	Sterimol/L: 20.3148

Surface and Volume Properties
Accessible surface: 577.383	Positive charged surface: 401.066	Negative charged surface: 164.375	Volume: 317.125
Hydrophobic surface: 538.746	Hydrophilic surface: 38.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.