MMsINC Database Search


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MMsINC code: MMs00589347

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-15-11-13-23(14-12-15)20-17-9-5-6-10-18(17)21-19(22-20)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6378 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.32812	SlogP: 4.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0643358	Sterimol/B1: 3.62337	Sterimol/B2: 3.62514	Sterimol/B3: 4.04137
Sterimol/B4: 8.9752	Sterimol/L: 15.1886

Surface and Volume Properties
Accessible surface: 560.782	Positive charged surface: 362.848	Negative charged surface: 188.851	Volume: 317.375
Hydrophobic surface: 506.341	Hydrophilic surface: 54.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.