MMsINC Database Search


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MMsINC code: MMs00066937

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H26N2O2/c1-17(2,3)15-6-4-14(5-7-15)16(20)18-8-9-19-10-12-21-13-11-19/h4-7H,8-13H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2947 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.71557	SlogP: 0.629	Reactive groups: 0

Topological Properties
Globularity: 0.042061	Sterimol/B1: 2.74684	Sterimol/B2: 3.05267	Sterimol/B3: 4.5695
Sterimol/B4: 4.68368	Sterimol/L: 17.7864

Surface and Volume Properties
Accessible surface: 578.294	Positive charged surface: 446.397	Negative charged surface: 131.897	Volume: 312.875
Hydrophobic surface: 453.471	Hydrophilic surface: 124.823

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:

MMs00066936
ASINEX-ZINC00060703