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MMsINC code: MMs02417460

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(CCN1CC2CC(CC2)CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H24N2O3/c20-17(15-3-5-16(6-4-15)19(21)22)8-10-18-9-7-13-1-2-14(11-13)12-18/h3-6,13-14,17,20H,1-2,7-12H2/t13-,14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.124 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.61666	SlogP: 3.2358	Reactive groups: 0

Topological Properties
Globularity: 0.103327	Sterimol/B1: 2.46361	Sterimol/B2: 4.23688	Sterimol/B3: 4.27939
Sterimol/B4: 5.2244	Sterimol/L: 16.0126

Surface and Volume Properties
Accessible surface: 546.032	Positive charged surface: 350.941	Negative charged surface: 195.09	Volume: 298.125
Hydrophobic surface: 426.32	Hydrophilic surface: 119.712

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

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Ions/Tautomers related molecules

MMs02417461
NCID-ZINC04934872