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MMsINC code: MMs03163521

Type: Ionized
Formula: C₂₁H₃₃N₂O₂+

SMILES:

O(C)c1ccccc1C[NH+]1CCC(CC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H32N2O2/c1-25-20-11-7-6-8-18(20)16-23-14-12-17(13-15-23)21(24)22-19-9-4-2-3-5-10-19/h6-8,11,17,19H,2-5,9-10,12-16H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6382 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -3.75011	SlogP: 2.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0838879	Sterimol/B1: 2.27112	Sterimol/B2: 2.39148	Sterimol/B3: 6.12665
Sterimol/B4: 6.8919	Sterimol/L: 18.0996

Surface and Volume Properties
Accessible surface: 653.195	Positive charged surface: 520.465	Negative charged surface: 132.73	Volume: 371.375
Hydrophobic surface: 602.103	Hydrophilic surface: 51.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03163520
PUBCHEM-ZINC04725441