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MMsINC code: MMs02265488

Type: Ionized
Formula: C₁₇H₂₅N₂O₃+

SMILES:

OC(CC[NH+]1CC2CC(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/p+1/t13-,14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.423 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.59227	SlogP: 1.8187	Reactive groups: 0

Topological Properties
Globularity: 0.120402	Sterimol/B1: 2.6815	Sterimol/B2: 3.55898	Sterimol/B3: 4.91223
Sterimol/B4: 5.2889	Sterimol/L: 16.3244

Surface and Volume Properties
Accessible surface: 554.619	Positive charged surface: 373.023	Negative charged surface: 181.596	Volume: 306.5
Hydrophobic surface: 423.199	Hydrophilic surface: 131.42

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:

MMs02265487
NCID-ZINC01615860