MMsINC Database Search


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MMsINC code: MMs00859302

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

OC(Cn1c2c(cccc2)cc1)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C17H24N2O/c1-14-6-9-18(10-7-14)12-16(20)13-19-11-8-15-4-2-3-5-17(15)19/h2-5,8,11,14,16,20H,6-7,9-10,12-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3792 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -2.50912	SlogP: 1.5834	Reactive groups: 0

Topological Properties
Globularity: 0.089406	Sterimol/B1: 2.43246	Sterimol/B2: 3.74704	Sterimol/B3: 4.84649
Sterimol/B4: 5.251	Sterimol/L: 16.1534

Surface and Volume Properties
Accessible surface: 541.225	Positive charged surface: 387.762	Negative charged surface: 147.76	Volume: 294
Hydrophobic surface: 466.496	Hydrophilic surface: 74.729

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:

MMs00859301
CHEMDIV-ZINC00938178