MMsINC Database Search


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MMsINC code: MMs00277539

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c24-21(22-12-7-13-23-14-16-25-17-15-23)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9847 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.60169	SlogP: 1.2399	Reactive groups: 0

Topological Properties
Globularity: 0.0903368	Sterimol/B1: 2.55332	Sterimol/B2: 4.00156	Sterimol/B3: 4.36046
Sterimol/B4: 9.01756	Sterimol/L: 16.933

Surface and Volume Properties
Accessible surface: 651.637	Positive charged surface: 469.209	Negative charged surface: 182.428	Volume: 358.5
Hydrophobic surface: 581.118	Hydrophilic surface: 70.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00277538
ASINEX-ZINC02753444