MMsINC Database Search


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MMsINC code: MMs00463608

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCCCO

InChI:

InChI=1/C20H25N3O3/c1-20-18-15(14-7-3-4-8-16(14)21-18)9-11-23(20)17(25)13-22(19(20)26)10-5-2-6-12-24/h3-4,7-8,21,24H,2,5-6,9-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.473 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -2.99711	SlogP: 2.08407	Reactive groups: 0

Topological Properties
Globularity: 0.0632143	Sterimol/B1: 1.969	Sterimol/B2: 4.81305	Sterimol/B3: 5.78343
Sterimol/B4: 6.42781	Sterimol/L: 18.8854

Surface and Volume Properties
Accessible surface: 620.24	Positive charged surface: 436.59	Negative charged surface: 178.778	Volume: 345.875
Hydrophobic surface: 479.65	Hydrophilic surface: 140.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.