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ASINEX-ZINC04910165

MMsINC code: MMs00403373

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)NCc1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C23H29N3O2/c1-17-6-8-19(9-7-17)15-24-22(27)16-26-12-10-21(11-13-26)25-23(28)20-5-3-4-18(2)14-20/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8114 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.8452	SlogP: 1.66334	Reactive groups: 0

Topological Properties
Globularity: 0.0369434	Sterimol/B1: 2.37617	Sterimol/B2: 3.26387	Sterimol/B3: 4.79421
Sterimol/B4: 7.62009	Sterimol/L: 22.4434

Surface and Volume Properties
Accessible surface: 732.193	Positive charged surface: 492.92	Negative charged surface: 239.274	Volume: 398.375
Hydrophobic surface: 622.46	Hydrophilic surface: 109.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00403372
ASINEX-ZINC04910165