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MMsINC code: MMs02159152

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C15H18N2O3/c18-14(6-3-7-15(19)20)16-9-8-11-10-17-13-5-2-1-4-12(11)13/h1-2,4-5,10,17H,3,6-9H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.718 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.10428	SlogP: 0.74677	Reactive groups: 0

Topological Properties
Globularity: 0.0255466	Sterimol/B1: 2.54522	Sterimol/B2: 2.73407	Sterimol/B3: 2.79801
Sterimol/B4: 7.04502	Sterimol/L: 18.0039

Surface and Volume Properties
Accessible surface: 533.688	Positive charged surface: 329.51	Negative charged surface: 200.105	Volume: 267.875
Hydrophobic surface: 344.635	Hydrophilic surface: 189.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02159151
MAYBRIDGE-ZINC02158959