MMsINC Database Search


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MMsINC code: MMs00260671

Type: Ionized
Formula: C₂₄H₃₁N₂O₂+

SMILES:

O(C(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)CC[NH+](CC)CC

InChI:

InChI=1/C24H30N2O2/c1-5-25(6-2)14-15-28-24(27)21-12-13-23-22(16-21)18(3)19(4)26(23)17-20-10-8-7-9-11-20/h7-13,16H,5-6,14-15,17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3557 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -4.7202	SlogP: 3.65434	Reactive groups: 0

Topological Properties
Globularity: 0.0780515	Sterimol/B1: 3.09421	Sterimol/B2: 5.11179	Sterimol/B3: 5.18082
Sterimol/B4: 5.78258	Sterimol/L: 18.6274

Surface and Volume Properties
Accessible surface: 701.802	Positive charged surface: 467.151	Negative charged surface: 229.467	Volume: 407
Hydrophobic surface: 596.305	Hydrophilic surface: 105.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00260670
ASINEX-ZINC02024781