MMsINC Database Search


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MMsINC code: MMs02352758

Type: Tautomer
Formula: C₂₀H₃₁N₃

SMILES:

n1c2c(cccc2)c(NC(CCCN(CC)CC)C)c(C)c1C

InChI:

InChI=1/C20H31N3/c1-6-23(7-2)14-10-11-15(3)21-20-16(4)17(5)22-19-13-9-8-12-18(19)20/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.774 kcal/mol

Physical Properties
Molecular Weight: 313.489 g/mol	logS: -3.5268	SlogP: 4.77404	Reactive groups: 0

Topological Properties
Globularity: 0.0788465	Sterimol/B1: 3.65188	Sterimol/B2: 3.85908	Sterimol/B3: 4.44646
Sterimol/B4: 6.85488	Sterimol/L: 16.1579

Surface and Volume Properties
Accessible surface: 609.046	Positive charged surface: 431.704	Negative charged surface: 174.842	Volume: 351.625
Hydrophobic surface: 519.141	Hydrophilic surface: 89.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02352757
NCID-ZINC01729632