MMsINC Database Search


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MMsINC code: MMs02319750

Type: Tautomer
Formula: C₂₀H₃₁N₃

SMILES:

n1c2c(ccc1)c(ccc2NCCCCCCN(CC)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0823 kcal/mol

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

Topological Properties
Globularity: 0.0223036	Sterimol/B1: 2.29916	Sterimol/B2: 3.74841	Sterimol/B3: 4.96734
Sterimol/B4: 6.06679	Sterimol/L: 19.7277

Surface and Volume Properties
Accessible surface: 662.554	Positive charged surface: 498.228	Negative charged surface: 158.839	Volume: 350.5
Hydrophobic surface: 584.295	Hydrophilic surface: 78.259

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:

MMs02319749
NCID-ZINC01686974