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MMsINC code: MMs03440761

Type: Ionized
Formula: C₁₇H₂₁N₂O₂+

SMILES:

O(C(=O)C1[NH2+]C2(CCCC2)c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C17H20N2O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8073 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.09177	SlogP: 1.90977	Reactive groups: 0

Topological Properties
Globularity: 0.0897014	Sterimol/B1: 2.44477	Sterimol/B2: 3.34815	Sterimol/B3: 3.76591
Sterimol/B4: 9.8615	Sterimol/L: 13.8563

Surface and Volume Properties
Accessible surface: 521.653	Positive charged surface: 368.285	Negative charged surface: 148.85	Volume: 285.5
Hydrophobic surface: 459.439	Hydrophilic surface: 62.214

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

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:

MMs03440760
PUBCHEM-ZINC05910159