MMsINC Database Search


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MMsINC code: MMs01737819

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N3O/c23-19(20-12-10-15-6-2-1-3-7-15)21-13-11-16-14-22-18-9-5-4-8-17(16)18/h1-9,14,22H,10-13H2,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.75 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.55297	SlogP: 3.25224	Reactive groups: 1

Topological Properties
Globularity: 0.0329929	Sterimol/B1: 2.11058	Sterimol/B2: 4.1993	Sterimol/B3: 4.38752
Sterimol/B4: 5.24808	Sterimol/L: 19.7855

Surface and Volume Properties
Accessible surface: 615.826	Positive charged surface: 385.153	Negative charged surface: 225.49	Volume: 319.625
Hydrophobic surface: 495.534	Hydrophilic surface: 120.292

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.