MMsINC Database Search


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MMsINC code: MMs00818256

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H25N3O2/c1-4-21-16(20)19-11-9-18(10-12-19)13-14-5-7-15(8-6-14)17(2)3/h5-8H,4,9-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3938 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -1.7788	SlogP: 0.876	Reactive groups: 0

Topological Properties
Globularity: 0.05447	Sterimol/B1: 1.97742	Sterimol/B2: 3.52296	Sterimol/B3: 3.9521
Sterimol/B4: 7.47976	Sterimol/L: 17.8658

Surface and Volume Properties
Accessible surface: 587.8	Positive charged surface: 490.869	Negative charged surface: 96.931	Volume: 309.25
Hydrophobic surface: 506.227	Hydrophilic surface: 81.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00818255
CHEMBRIDGE-ZINC04980933