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MMsINC code: MMs02298257

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(CCC)c1cc(ccc1N)C(OCC[NH2+]CCC)=O

InChI:

InChI=1/C15H24N2O3/c1-3-7-17-8-10-20-15(18)12-5-6-13(16)14(11-12)19-9-4-2/h5-6,11,17H,3-4,7-10,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5133 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.33838	SlogP: 1.1878	Reactive groups: 0

Topological Properties
Globularity: 0.10708	Sterimol/B1: 2.35234	Sterimol/B2: 3.46078	Sterimol/B3: 5.72786
Sterimol/B4: 6.29898	Sterimol/L: 17.4947

Surface and Volume Properties
Accessible surface: 600.573	Positive charged surface: 468.827	Negative charged surface: 131.746	Volume: 296.5
Hydrophobic surface: 436.29	Hydrophilic surface: 164.283

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

search links for this molecule:

Parent related molecule:

MMs02298256
NCID-ZINC01661099