MMsINC Database Search


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MMsINC code: MMs00842485

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H23N3O2/c1-15-6-8-16(9-7-15)14-22-20(25)17-10-12-24(13-11-17)21-23-18-4-2-3-5-19(18)26-21/h2-9,17H,10-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9936 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.26729	SlogP: 3.93542	Reactive groups: 0

Topological Properties
Globularity: 0.0357293	Sterimol/B1: 2.42386	Sterimol/B2: 3.02221	Sterimol/B3: 4.30734
Sterimol/B4: 7.00913	Sterimol/L: 20.9775

Surface and Volume Properties
Accessible surface: 655.967	Positive charged surface: 430.42	Negative charged surface: 225.547	Volume: 346.375
Hydrophobic surface: 561.483	Hydrophilic surface: 94.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.