MMsINC Database Search


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MMsINC code: MMs02328671

Type: Tautomer
Formula: C₂₀H₃₁N₃

SMILES:

n1c2c(cc(cc2NCCCCCCN(CC)CC)C)ccc1

InChI:

InChI=1/C20H31N3/c1-4-23(5-2)14-9-7-6-8-12-21-19-16-17(3)15-18-11-10-13-22-20(18)19/h10-11,13,15-16,21H,4-9,12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9915 kcal/mol

Physical Properties
Molecular Weight: 313.489 g/mol	logS: -3.60319	SlogP: 4.85732	Reactive groups: 0

Topological Properties
Globularity: 0.0266044	Sterimol/B1: 2.67488	Sterimol/B2: 3.42878	Sterimol/B3: 4.72061
Sterimol/B4: 7.37411	Sterimol/L: 19.7304

Surface and Volume Properties
Accessible surface: 672.996	Positive charged surface: 511.436	Negative charged surface: 156.265	Volume: 353.625
Hydrophobic surface: 594.435	Hydrophilic surface: 78.561

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

search links for this molecule:

Parent related molecule:

MMs02328670
NCID-ZINC01698333