MMsINC Database Search


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MMsINC code: MMs00991682

Type: Ionized
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C20H25N3O3/c1-16-5-2-3-6-17(16)20(25)18-7-4-9-23(18)15-19(24)21-8-10-22-11-13-26-14-12-22/h2-7,9H,8,10-15H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.006 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -2.75931	SlogP: 0.32522	Reactive groups: 0

Topological Properties
Globularity: 0.0636882	Sterimol/B1: 2.51304	Sterimol/B2: 2.51592	Sterimol/B3: 4.53257
Sterimol/B4: 8.4667	Sterimol/L: 17.7956

Surface and Volume Properties
Accessible surface: 637.154	Positive charged surface: 452.411	Negative charged surface: 184.743	Volume: 360.125
Hydrophobic surface: 538.901	Hydrophilic surface: 98.253

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:

MMs00991681
CHEMDIV-ZINC05143100