MMsINC Database Search


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MMsINC code: MMs01905428

Type: Tautomer
Formula: C₂₁H₂₅N₃

SMILES:

n1c2c(n(CCCC)c1\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C21H25N3/c1-4-5-16-24-20-9-7-6-8-19(20)22-21(24)15-12-17-10-13-18(14-11-17)23(2)3/h6-15H,4-5,16H2,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7816 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.7493	SlogP: 5.3392	Reactive groups: 0

Topological Properties
Globularity: 0.0273277	Sterimol/B1: 2.14259	Sterimol/B2: 2.52901	Sterimol/B3: 4.17595
Sterimol/B4: 10.1887	Sterimol/L: 18.1585

Surface and Volume Properties
Accessible surface: 633.525	Positive charged surface: 433.956	Negative charged surface: 199.569	Volume: 347.5
Hydrophobic surface: 590.414	Hydrophilic surface: 43.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01905427
IBS-ZINC04889302