MMsINC Database Search


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MMsINC code: MMs02311533

Type: Ionized
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCC)(CCCC)CCCNc1nccc2c1cccc2

InChI:

InChI=1/C20H31N3/c1-3-5-15-23(16-6-4-2)17-9-13-21-20-19-11-8-7-10-18(19)12-14-22-20/h7-8,10-12,14H,3-6,9,13,15-17H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.975 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -4.27601	SlogP: 3.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0697742	Sterimol/B1: 2.14276	Sterimol/B2: 2.4517	Sterimol/B3: 5.32059
Sterimol/B4: 10.8579	Sterimol/L: 17.092

Surface and Volume Properties
Accessible surface: 682.692	Positive charged surface: 515.045	Negative charged surface: 157.11	Volume: 359
Hydrophobic surface: 597.826	Hydrophilic surface: 84.866

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

MMs02311531
NCID-ZINC01676312