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MMsINC code: MMs03828144

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

OCCCn1c(C)c(-c2nc3c(cc2)cccc3)c(C(=O)N)c1C

InChI:

InChI=1/C19H21N3O2/c1-12-17(16-9-8-14-6-3-4-7-15(14)21-16)18(19(20)24)13(2)22(12)10-5-11-23/h3-4,6-9,23H,5,10-11H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6844 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.58396	SlogP: 3.06784	Reactive groups: 0

Topological Properties
Globularity: 0.0432753	Sterimol/B1: 2.55531	Sterimol/B2: 2.93461	Sterimol/B3: 3.98751
Sterimol/B4: 7.86388	Sterimol/L: 16.5576

Surface and Volume Properties
Accessible surface: 578.78	Positive charged surface: 362.836	Negative charged surface: 211.145	Volume: 320.75
Hydrophobic surface: 408.737	Hydrophilic surface: 170.043

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: no related molecules available.