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MMsINC code: MMs00777037

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CC1CCC=CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H28N2O/c27-24(23-13-11-22(12-14-23)21-9-5-2-6-10-21)26-17-15-25(16-18-26)19-20-7-3-1-4-8-20/h1-3,5-6,9-14,20H,4,7-8,15-19H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.785 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -4.88379	SlogP: 3.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0436483	Sterimol/B1: 3.36666	Sterimol/B2: 3.5654	Sterimol/B3: 4.22512
Sterimol/B4: 6.43856	Sterimol/L: 21.6503

Surface and Volume Properties
Accessible surface: 679.117	Positive charged surface: 465.313	Negative charged surface: 209.549	Volume: 387.75
Hydrophobic surface: 595.434	Hydrophilic surface: 83.683

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

MMs00777036
CHEMBRIDGE-ZINC04688679