MMsINC Database Search


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MMsINC code: MMs01583003

Type: Tautomer
Formula: C₂₅H₂₃N₃

SMILES:

n1c2c(n(c1CC1(c3c(N(C)C1=C)cccc3)C)-c1ccccc1)cccc2

InChI:

InChI=1/C25H23N3/c1-18-25(2,20-13-7-9-15-22(20)27(18)3)17-24-26-21-14-8-10-16-23(21)28(24)19-11-5-4-6-12-19/h4-16H,1,17H2,2-3H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.021 kcal/mol

Physical Properties
Molecular Weight: 365.48 g/mol	logS: -5.93303	SlogP: 5.48937	Reactive groups: 1

Topological Properties
Globularity: 0.191306	Sterimol/B1: 2.26005	Sterimol/B2: 4.03594	Sterimol/B3: 5.29245
Sterimol/B4: 9.17921	Sterimol/L: 15.6807

Surface and Volume Properties
Accessible surface: 593.693	Positive charged surface: 360.259	Negative charged surface: 233.435	Volume: 374.625
Hydrophobic surface: 549.424	Hydrophilic surface: 44.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs01583002
ENAMINE-ZINC05071712