MMsINC Database Search


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MMsINC code: MMs02093894

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-21(24-11-13-26-14-12-24)18-15-22-20(17-9-5-2-6-10-17)23-19(18)16-7-3-1-4-8-16/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.179 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.7002	SlogP: 3.283	Reactive groups: 0

Topological Properties
Globularity: 0.0665935	Sterimol/B1: 2.47419	Sterimol/B2: 3.25152	Sterimol/B3: 3.98405
Sterimol/B4: 9.16408	Sterimol/L: 16.31

Surface and Volume Properties
Accessible surface: 585.271	Positive charged surface: 375.125	Negative charged surface: 202.348	Volume: 335.5
Hydrophobic surface: 523.416	Hydrophilic surface: 61.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.