MMsINC Database Search


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MMsINC code: MMs00353061

Type: Ionized
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCCCOCC

InChI:

InChI=1/C17H26N2O3/c1-2-21-11-3-8-18-17(20)16-6-4-15(5-7-16)14-19-9-12-22-13-10-19/h4-7H,2-3,8-14H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0091 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.34117	SlogP: 0.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0351461	Sterimol/B1: 2.96859	Sterimol/B2: 3.36754	Sterimol/B3: 3.94548
Sterimol/B4: 6.60046	Sterimol/L: 21.0183

Surface and Volume Properties
Accessible surface: 626.042	Positive charged surface: 499.678	Negative charged surface: 126.364	Volume: 321.875
Hydrophobic surface: 517.018	Hydrophilic surface: 109.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00353060
ASINEX-ZINC04574901