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ASINEX-ZINC02057086

MMsINC code: MMs00261574

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

OC(Cn1c2CCCCc2c2c1cccc2)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C23H28N2O/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-4,6,8-10,12,19,24,26H,5,7,11,13-17H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3742 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -4.02698	SlogP: 2.95341	Reactive groups: 0

Topological Properties
Globularity: 0.0331298	Sterimol/B1: 3.28477	Sterimol/B2: 3.436	Sterimol/B3: 5.06823
Sterimol/B4: 6.90806	Sterimol/L: 18.9839

Surface and Volume Properties
Accessible surface: 665.322	Positive charged surface: 467.279	Negative charged surface: 192.667	Volume: 375.125
Hydrophobic surface: 613.529	Hydrophilic surface: 51.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00261573
ASINEX-ZINC02057086