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IFLAB-ZINC04939508

MMsINC code: MMs02067096

Type: Ionized
Formula: C₁₉H₃₀N₃O₃+

SMILES:

O=C(Nc1ccc(cc1)CCCC)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C19H29N3O3/c1-3-4-5-15-6-8-16(9-7-15)20-18(23)14-17(19(24)25)22-12-10-21(2)11-13-22/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,23)(H,24,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9197 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.6406	SlogP: -2.11053	Reactive groups: 0

Topological Properties
Globularity: 0.050101	Sterimol/B1: 2.52555	Sterimol/B2: 4.03105	Sterimol/B3: 5.03099
Sterimol/B4: 7.11974	Sterimol/L: 18.6281

Surface and Volume Properties
Accessible surface: 651.823	Positive charged surface: 492.723	Negative charged surface: 159.1	Volume: 359
Hydrophobic surface: 473.945	Hydrophilic surface: 177.878

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

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Parent related molecule:

MMs02067095
IFLAB-ZINC04939508