MMsINC Database Search


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MMsINC code: MMs00849347

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

Oc1ccccc1-c1nc(N2CC(CC(C2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-14-11-15(2)13-24(12-14)21-16-7-3-5-9-18(16)22-20(23-21)17-8-4-6-10-19(17)25/h3-10,14-15,25H,11-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.085 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.85449	SlogP: 4.4847	Reactive groups: 0

Topological Properties
Globularity: 0.161257	Sterimol/B1: 2.3799	Sterimol/B2: 4.68752	Sterimol/B3: 7.36382
Sterimol/B4: 8.44384	Sterimol/L: 14.2458

Surface and Volume Properties
Accessible surface: 597.374	Positive charged surface: 387.854	Negative charged surface: 200.471	Volume: 338.875
Hydrophobic surface: 494.038	Hydrophilic surface: 103.336

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

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.