MMsINC Database Search


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MMsINC code: MMs02234119

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

OCn1c2c3c(C4CC(C[NH+](C4Cc3c1)C)C)ccc2

InChI:

InChI=1/C17H22N2O/c1-11-6-14-13-4-3-5-15-17(13)12(9-19(15)10-20)7-16(14)18(2)8-11/h3-5,9,11,14,16,20H,6-8,10H2,1-2H3/p+1/t11-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6173 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -1.79286	SlogP: 1.42027	Reactive groups: 0

Topological Properties
Globularity: 0.0539825	Sterimol/B1: 2.83372	Sterimol/B2: 3.54678	Sterimol/B3: 3.80792
Sterimol/B4: 6.67721	Sterimol/L: 14.5337

Surface and Volume Properties
Accessible surface: 499.908	Positive charged surface: 378.45	Negative charged surface: 117.627	Volume: 282
Hydrophobic surface: 370.618	Hydrophilic surface: 129.29

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

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Parent related molecule:

MMs02234118
NCID-ZINC01575225