MMsINC Database Search


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MMsINC code: MMs01813488

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(Nc1cc(ccc1)C)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O/c1-16-8-10-18(11-9-16)20-14-24(22-7-4-12-25(20)22)15-21(26)23-19-6-3-5-17(2)13-19/h3,5-6,8-11,13-14H,4,7,12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.817 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.30964	SlogP: 4.17711	Reactive groups: 0

Topological Properties
Globularity: 0.0598305	Sterimol/B1: 2.4891	Sterimol/B2: 3.34472	Sterimol/B3: 4.62431
Sterimol/B4: 8.11248	Sterimol/L: 19.6269

Surface and Volume Properties
Accessible surface: 649.093	Positive charged surface: 436.842	Negative charged surface: 212.25	Volume: 356.5
Hydrophobic surface: 579.964	Hydrophilic surface: 69.129

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