MMsINC Database Search


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MMsINC code: MMs02824139

Type: Ionized
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)C1N(C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3/p+1/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1268 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.58908	SlogP: 1.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0645901	Sterimol/B1: 2.34758	Sterimol/B2: 4.25768	Sterimol/B3: 6.72406
Sterimol/B4: 6.83107	Sterimol/L: 16.2384

Surface and Volume Properties
Accessible surface: 621.892	Positive charged surface: 401.887	Negative charged surface: 220.005	Volume: 347.375
Hydrophobic surface: 505.271	Hydrophilic surface: 116.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02824138
PUBCHEM-ZINC01846388