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MMsINC code: MMs01675846

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCC)\C(=C\c1ccccc1C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O/c1-3-12-21-20(24)16(13-15-9-5-4-8-14(15)2)19-22-17-10-6-7-11-18(17)23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.133 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.06874	SlogP: 3.93812	Reactive groups: 0

Topological Properties
Globularity: 0.0880762	Sterimol/B1: 2.34644	Sterimol/B2: 3.13431	Sterimol/B3: 4.84461
Sterimol/B4: 9.63476	Sterimol/L: 15.5947

Surface and Volume Properties
Accessible surface: 603.43	Positive charged surface: 377.661	Negative charged surface: 225.769	Volume: 325.375
Hydrophobic surface: 513.704	Hydrophilic surface: 89.726

Pharmacophoric Properties
Hydrogen bond donors: 3	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.