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MMsINC code: MMs02290852

Type: Ionized
Formula: C₂₄H₂₉N₂O+

SMILES:

O(C)c1cc-2c(CCc3c-2n(c2c3cccc2)CC[NH+]2CCCCC2)cc1

InChI:

InChI=1/C24H28N2O/c1-27-19-11-9-18-10-12-21-20-7-3-4-8-23(20)26(24(21)22(18)17-19)16-15-25-13-5-2-6-14-25/h3-4,7-9,11,17H,2,5-6,10,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5678 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -5.17435	SlogP: 3.75064	Reactive groups: 0

Topological Properties
Globularity: 0.0662966	Sterimol/B1: 1.969	Sterimol/B2: 3.26106	Sterimol/B3: 3.5644
Sterimol/B4: 12.7661	Sterimol/L: 14.8327

Surface and Volume Properties
Accessible surface: 636.035	Positive charged surface: 480.917	Negative charged surface: 150.227	Volume: 382.25
Hydrophobic surface: 609.044	Hydrophilic surface: 26.991

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

search links for this molecule:

Parent related molecule:

MMs02290851
NCID-ZINC01651444