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MMsINC code: MMs03238791

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C1c2c(Nc3c1cccc3)c(ccc2)CC(=O)NCCCN(C)C

InChI:

InChI=1/C20H23N3O2/c1-23(2)12-6-11-21-18(24)13-14-7-5-9-16-19(14)22-17-10-4-3-8-15(17)20(16)25/h3-5,7-10H,6,11-13H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2995 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.73977	SlogP: 2.58497	Reactive groups: 0

Topological Properties
Globularity: 0.0442175	Sterimol/B1: 2.87398	Sterimol/B2: 4.05112	Sterimol/B3: 4.58893
Sterimol/B4: 7.74092	Sterimol/L: 17.8613

Surface and Volume Properties
Accessible surface: 628.604	Positive charged surface: 453.131	Negative charged surface: 175.473	Volume: 338.875
Hydrophobic surface: 544.853	Hydrophilic surface: 83.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03238792
PUBCHEM-ZINC05317541