MMsINC Database Search


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MMsINC code: MMs01859793

Type: Neutral
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(C)c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H23N3O2/c1-16-5-7-17(8-6-16)20-14-24(22-4-3-13-25(20)22)15-21(26)23-18-9-11-19(27-2)12-10-18/h5-12,14H,3-4,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.506 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -4.8861	SlogP: 3.87729	Reactive groups: 0

Topological Properties
Globularity: 0.0653346	Sterimol/B1: 2.26395	Sterimol/B2: 3.07277	Sterimol/B3: 4.90157
Sterimol/B4: 8.44383	Sterimol/L: 20.3062

Surface and Volume Properties
Accessible surface: 661.368	Positive charged surface: 469.029	Negative charged surface: 192.339	Volume: 365.375
Hydrophobic surface: 582.525	Hydrophilic surface: 78.843

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.