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MMsINC code: MMs00929153

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C(N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)C1CC1

InChI:

InChI=1/C17H22N2O/c1-11-3-6-15-13(9-11)14-10-18(2)8-7-16(14)19(15)17(20)12-4-5-12/h3,6,9,12,14,16H,4-5,7-8,10H2,1-2H3/p+1/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0441 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.5463	SlogP: 1.12222	Reactive groups: 0

Topological Properties
Globularity: 0.0776095	Sterimol/B1: 1.9837	Sterimol/B2: 3.15492	Sterimol/B3: 3.20217
Sterimol/B4: 10.1405	Sterimol/L: 12.7445

Surface and Volume Properties
Accessible surface: 512.427	Positive charged surface: 387.792	Negative charged surface: 124.636	Volume: 286.5
Hydrophobic surface: 409.279	Hydrophilic surface: 103.148

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00929152
CHEMDIV-ZINC04143374