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MMsINC code: MMs02824384

Type: Ionized
Formula: C₁₉H₃₁N₂O₃+

SMILES:

O(C(=O)Nc1cc(OCCCC)ccc1)C1CC[NH+](CC1)CCC

InChI:

InChI=1/C19H30N2O3/c1-3-5-14-23-18-8-6-7-16(15-18)20-19(22)24-17-9-12-21(11-4-2)13-10-17/h6-8,15,17H,3-5,9-14H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9111 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -3.71323	SlogP: 2.8713	Reactive groups: 0

Topological Properties
Globularity: 0.0251927	Sterimol/B1: 2.19807	Sterimol/B2: 3.38559	Sterimol/B3: 3.50634
Sterimol/B4: 9.0011	Sterimol/L: 21.8346

Surface and Volume Properties
Accessible surface: 678.66	Positive charged surface: 524.383	Negative charged surface: 154.277	Volume: 356.625
Hydrophobic surface: 559.221	Hydrophilic surface: 119.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02824383
PUBCHEM-ZINC01846926