MMsINC Database Search


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MMsINC code: MMs01728453

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3579 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.28184	SlogP: 1.2399	Reactive groups: 0

Topological Properties
Globularity: 0.0676344	Sterimol/B1: 2.54352	Sterimol/B2: 3.44265	Sterimol/B3: 4.10241
Sterimol/B4: 7.82693	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 631.676	Positive charged surface: 453.035	Negative charged surface: 178.641	Volume: 358
Hydrophobic surface: 555.512	Hydrophilic surface: 76.164

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:

MMs01728452
IBS-ZINC00030146