MMsINC Database Search


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MMsINC code: MMs01857303

Type: Neutral
Formula: C₂₂H₂₄N₃O₃+

SMILES:

O(C)c1cc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C22H23N3O3/c1-27-18-10-8-16(9-11-18)20-14-24(22-7-4-12-25(20)22)15-21(26)23-17-5-3-6-19(13-17)28-2/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)=138.583 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -4.46256	SlogP: 3.57747	Reactive groups: 0

Topological Properties
Globularity: 0.0585715	Sterimol/B1: 2.53325	Sterimol/B2: 3.02206	Sterimol/B3: 5.30292
Sterimol/B4: 7.6335	Sterimol/L: 21.7641

Surface and Volume Properties
Accessible surface: 680.049	Positive charged surface: 507.062	Negative charged surface: 172.987	Volume: 370.625
Hydrophobic surface: 588.796	Hydrophilic surface: 91.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.