MMsINC Database Search


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MMsINC code: MMs02293153

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

OC1CC2CCC[NH+](C2)CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H22N2O/c20-16-10-12-4-3-8-19(11-12)9-7-14-13-5-1-2-6-15(13)18-17(14)16/h1-2,5-6,12,16,18,20H,3-4,7-11H2/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0037 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.48657	SlogP: 1.53787	Reactive groups: 0

Topological Properties
Globularity: 0.301884	Sterimol/B1: 3.03117	Sterimol/B2: 3.49707	Sterimol/B3: 4.80007
Sterimol/B4: 6.89293	Sterimol/L: 12.3221

Surface and Volume Properties
Accessible surface: 486.029	Positive charged surface: 365.872	Negative charged surface: 116.061	Volume: 280.625
Hydrophobic surface: 406.522	Hydrophilic surface: 79.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02293152
NCID-ZINC01654396