MMsINC Database Search


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MMsINC code: MMs02650402

Type: Ionized
Formula: C₁₅H₂₁N₂O₃+

SMILES:

OC12C(CCCC1)C([NH2+]CC2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H20N2O3/c18-15-8-2-1-3-13(15)14(16-10-9-15)11-4-6-12(7-5-11)17(19)20/h4-7,13-14,16,18H,1-3,8-10H2/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)=54.3285 kcal/mol

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

Topological Properties
Globularity: 0.159209	Sterimol/B1: 2.39042	Sterimol/B2: 4.59177	Sterimol/B3: 4.79777
Sterimol/B4: 5.22408	Sterimol/L: 13.6609

Surface and Volume Properties
Accessible surface: 476.509	Positive charged surface: 308.958	Negative charged surface: 167.551	Volume: 266.25
Hydrophobic surface: 329.011	Hydrophilic surface: 147.498

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:

MMs02650401
PUBCHEM-ZINC00284790