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MMsINC code: MMs00776507

Type: Ionized
Formula: C₂₆H₂₉N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C26H28N2O/c29-26(28-17-14-20-6-1-2-8-23(20)19-28)22-12-15-27(16-13-22)18-24-10-5-9-21-7-3-4-11-25(21)24/h1-11,22H,12-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5848 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -5.43703	SlogP: 3.75237	Reactive groups: 0

Topological Properties
Globularity: 0.069626	Sterimol/B1: 2.61248	Sterimol/B2: 3.04489	Sterimol/B3: 5.55266
Sterimol/B4: 7.05017	Sterimol/L: 19.0599

Surface and Volume Properties
Accessible surface: 677.712	Positive charged surface: 446.164	Negative charged surface: 222.464	Volume: 406
Hydrophobic surface: 632.675	Hydrophilic surface: 45.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00776506
CHEMBRIDGE-ZINC04682115