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MMsINC code: MMs01713448

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

OC12CC3(CC(C1)CC(C3)C2)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H30N2O2/c25-20(21-11-18-10-19(12-21)14-22(26,13-18)16-21)24-8-6-23(7-9-24)15-17-4-2-1-3-5-17/h1-5,18-19,26H,6-16H2/p+1/t18-,19+,21+,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5503 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -2.99911	SlogP: 1.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0854347	Sterimol/B1: 2.60047	Sterimol/B2: 3.32114	Sterimol/B3: 4.31356
Sterimol/B4: 7.14482	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 606.129	Positive charged surface: 458.705	Negative charged surface: 147.423	Volume: 366
Hydrophobic surface: 522.598	Hydrophilic surface: 83.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01713447
ENAMINE-ZINC06936314