MMsINC Database Search


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MMsINC code: MMs00407730

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)Cc1nc2c(n1CCCCOc1ccccc1C)cccc2

InChI:

InChI=1/C23H29N3O2/c1-19-8-2-5-11-22(19)28-15-7-6-12-26-21-10-4-3-9-20(21)24-23(26)18-25-13-16-27-17-14-25/h2-5,8-11H,6-7,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6354 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.07768	SlogP: 3.15182	Reactive groups: 0

Topological Properties
Globularity: 0.0963373	Sterimol/B1: 2.21003	Sterimol/B2: 5.19853	Sterimol/B3: 6.2353
Sterimol/B4: 8.08207	Sterimol/L: 17.5318

Surface and Volume Properties
Accessible surface: 704.295	Positive charged surface: 506.59	Negative charged surface: 197.705	Volume: 397
Hydrophobic surface: 651.88	Hydrophilic surface: 52.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00407729
ASINEX-ZINC04943196