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MMsINC code: MMs02064815

Type: Ionized
Formula: C₁₈H₃₀N₃O₂+

SMILES:

O(CC(=O)NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C)CC

InChI:

InChI=1/C18H29N3O2/c1-4-23-14-18(22)19-13-17(16-7-5-15(2)6-8-16)21-11-9-20(3)10-12-21/h5-8,17H,4,9-14H2,1-3H3,(H,19,22)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9688 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -2.39501	SlogP: 0.11462	Reactive groups: 0

Topological Properties
Globularity: 0.107695	Sterimol/B1: 3.28379	Sterimol/B2: 3.47534	Sterimol/B3: 3.81909
Sterimol/B4: 9.65758	Sterimol/L: 16.6297

Surface and Volume Properties
Accessible surface: 623.795	Positive charged surface: 512.83	Negative charged surface: 110.965	Volume: 342.625
Hydrophobic surface: 560.159	Hydrophilic surface: 63.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02064814
IFLAB-ZINC04850849