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ASINEX-ZINC00184979

MMsINC code: MMs00087438

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O=C(NC1(CC[NH+](C)C(C1C)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H26N2O/c1-16-20(18-10-6-4-7-11-18)23(3)15-14-21(16,22-17(2)24)19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,24)/p+1/t16-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7873 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.93392	SlogP: 2.7208	Reactive groups: 0

Topological Properties
Globularity: 0.246314	Sterimol/B1: 2.17419	Sterimol/B2: 4.48	Sterimol/B3: 6.25326
Sterimol/B4: 6.88915	Sterimol/L: 14.6184

Surface and Volume Properties
Accessible surface: 576.382	Positive charged surface: 378.818	Negative charged surface: 197.564	Volume: 348.75
Hydrophobic surface: 506.304	Hydrophilic surface: 70.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00087437
ASINEX-ZINC00184979