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MMsINC code: MMs01995002

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H29NO2/c1-18-6-5-9-22(14-18)25-17-21(24)16-23-12-10-20(11-13-23)15-19-7-3-2-4-8-19/h2-9,14,20-21,24H,10-13,15-17H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4785 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.35167	SlogP: 2.27229	Reactive groups: 0

Topological Properties
Globularity: 0.0416092	Sterimol/B1: 2.29674	Sterimol/B2: 3.65893	Sterimol/B3: 4.62748
Sterimol/B4: 5.93891	Sterimol/L: 21.5893

Surface and Volume Properties
Accessible surface: 661.979	Positive charged surface: 468.566	Negative charged surface: 193.413	Volume: 371.375
Hydrophobic surface: 612.477	Hydrophilic surface: 49.502

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

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Parent related molecule:

MMs01995001
IFLAB-ZINC02696083