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MMsINC code: MMs02010715

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)CCC(=O)[O-]

InChI:

InChI=1/C15H18N2O3/c1-10-7-12-8-11(3-4-13(12)17(10)2)9-16-14(18)5-6-15(19)20/h3-4,7-8H,5-6,9H2,1-2H3,(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)=17.5459 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.04844	SlogP: 1.25862	Reactive groups: 0

Topological Properties
Globularity: 0.0656571	Sterimol/B1: 2.7216	Sterimol/B2: 3.88161	Sterimol/B3: 4.33402
Sterimol/B4: 5.59417	Sterimol/L: 17.7995

Surface and Volume Properties
Accessible surface: 539.897	Positive charged surface: 331.94	Negative charged surface: 201.81	Volume: 267.5
Hydrophobic surface: 381.207	Hydrophilic surface: 158.69

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02010714
IFLAB-ZINC04061585