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MMsINC code: MMs02298349

Type: Ionized
Formula: C₂₀H₃₂N₃O+

SMILES:

O(CC[NH+]1CCCCC1C)c1cc(NCCCCC)ccc1C#N

InChI:

InChI=1/C20H31N3O/c1-3-4-6-11-22-19-10-9-18(16-21)20(15-19)24-14-13-23-12-7-5-8-17(23)2/h9-10,15,17,22H,3-8,11-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2316 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -4.09693	SlogP: 2.99648	Reactive groups: 0

Topological Properties
Globularity: 0.0483621	Sterimol/B1: 3.80977	Sterimol/B2: 4.02576	Sterimol/B3: 4.33078
Sterimol/B4: 4.93227	Sterimol/L: 20.4417

Surface and Volume Properties
Accessible surface: 645.726	Positive charged surface: 502.11	Negative charged surface: 143.616	Volume: 366.875
Hydrophobic surface: 529.441	Hydrophilic surface: 116.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02298348
NCID-ZINC01661194