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MMsINC code: MMs01052340

Type: Ionized
Formula: C₂₀H₃₂N₃O+

SMILES:

O=C(Nc1ccc(cc1)C)N1CCC(CC1)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C20H31N3O/c1-16-3-5-19(6-4-16)21-20(24)23-13-9-18(10-14-23)15-22-11-7-17(2)8-12-22/h3-6,17-18H,7-15H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0071 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -3.5677	SlogP: 2.55372	Reactive groups: 0

Topological Properties
Globularity: 0.0560304	Sterimol/B1: 2.8679	Sterimol/B2: 3.23798	Sterimol/B3: 4.5522
Sterimol/B4: 6.78592	Sterimol/L: 19.9728

Surface and Volume Properties
Accessible surface: 648.429	Positive charged surface: 497.373	Negative charged surface: 151.057	Volume: 360.25
Hydrophobic surface: 576.146	Hydrophilic surface: 72.283

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:

MMs01052339
CHEMDIV-ZINC06877191