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ASINEX-ZINC01802113

MMsINC code: MMs00257926

Type: Ionized
Formula: C₂₃H₃₂NO+

SMILES:

OC1CC([NH+](C)C(C1CCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H31NO/c1-3-4-7-16-20-22(25)17-21(18-12-8-5-9-13-18)24(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20-23,25H,3-4,7,16-17H2,1-2H3/p+1/t20-,21+,22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4177 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.515 g/mol	logS: -5.61233	SlogP: 4.1358	Reactive groups: 0

Topological Properties
Globularity: 0.101222	Sterimol/B1: 2.79706	Sterimol/B2: 3.88803	Sterimol/B3: 3.99653
Sterimol/B4: 8.86559	Sterimol/L: 17.9864

Surface and Volume Properties
Accessible surface: 646.694	Positive charged surface: 458.07	Negative charged surface: 188.623	Volume: 378.5
Hydrophobic surface: 573.816	Hydrophilic surface: 72.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00257925
ASINEX-ZINC01802113