MMsINC Database Search


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MMsINC code: MMs01861144

Type: Neutral
Formula: C₂₁H₂₂N₃O₂+

SMILES:

O(C)c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccccc2)cc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-11-9-17(10-12-18)22-20(25)15-23-14-19(16-6-3-2-4-7-16)24-13-5-8-21(23)24/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.699 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -4.41218	SlogP: 3.56887	Reactive groups: 0

Topological Properties
Globularity: 0.074825	Sterimol/B1: 2.33078	Sterimol/B2: 4.70513	Sterimol/B3: 5.65819
Sterimol/B4: 6.58052	Sterimol/L: 18.8365

Surface and Volume Properties
Accessible surface: 633.006	Positive charged surface: 447.596	Negative charged surface: 185.41	Volume: 346.125
Hydrophobic surface: 550.985	Hydrophilic surface: 82.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.