MMsINC Database Search


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MMsINC code: MMs01748262

Type: Tautomer
Formula: C₂₁H₂₁N₃

SMILES:

n1c2c(n(CCC)c1NCc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C21H21N3/c1-2-14-24-20-13-6-5-12-19(20)23-21(24)22-15-17-10-7-9-16-8-3-4-11-18(16)17/h3-13H,2,14-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8504 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -6.27155	SlogP: 5.7444	Reactive groups: 0

Topological Properties
Globularity: 0.130559	Sterimol/B1: 2.24563	Sterimol/B2: 3.5102	Sterimol/B3: 5.50292
Sterimol/B4: 8.66077	Sterimol/L: 15.98

Surface and Volume Properties
Accessible surface: 592.115	Positive charged surface: 353.002	Negative charged surface: 228.884	Volume: 330.75
Hydrophobic surface: 531.85	Hydrophilic surface: 60.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01748261
IBS-ZINC00532499