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MMsINC code: MMs02861673

Type: Ionized
Formula: C₂₀H₃₂N₃O+

SMILES:

O(C)c1cc2c(ncc(C)c2NC(CCC[NH+](CC)CC)C)cc1

InChI:

InChI=1/C20H31N3O/c1-6-23(7-2)12-8-9-16(4)22-20-15(3)14-21-19-11-10-17(24-5)13-18(19)20/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,21,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3717 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -3.2394	SlogP: 3.05712	Reactive groups: 0

Topological Properties
Globularity: 0.151341	Sterimol/B1: 2.37835	Sterimol/B2: 4.98052	Sterimol/B3: 6.34245
Sterimol/B4: 8.26034	Sterimol/L: 17.3506

Surface and Volume Properties
Accessible surface: 651.375	Positive charged surface: 501.101	Negative charged surface: 147.296	Volume: 367.75
Hydrophobic surface: 537.239	Hydrophilic surface: 114.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02861672
PUBCHEM-ZINC02037106