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MMsINC code: MMs00814612

Type: Ionized
Formula: C₁₅H₂₁N₂O₃+

SMILES:

OC12C(CCCC1)C([NH2+]CC2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H20N2O3/c18-15-7-2-1-6-13(15)14(16-9-8-15)11-4-3-5-12(10-11)17(19)20/h3-5,10,13-14,16,18H,1-2,6-9H2/p+1/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4982 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -3.38499	SlogP: 1.6198	Reactive groups: 0

Topological Properties
Globularity: 0.203025	Sterimol/B1: 2.39806	Sterimol/B2: 3.77359	Sterimol/B3: 5.79313
Sterimol/B4: 5.82126	Sterimol/L: 13.1405

Surface and Volume Properties
Accessible surface: 477.499	Positive charged surface: 308.017	Negative charged surface: 169.482	Volume: 267.125
Hydrophobic surface: 329.293	Hydrophilic surface: 148.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00814611
CHEMBRIDGE-ZINC04954495