MMsINC Database Search


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MMsINC code: MMs00160885

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H25N2O3/c1-14-9-20-21(10-15(14)2)23(13-22(20)4)11-18(25)12-26-19-7-5-17(6-8-19)16(3)24/h5-10,13,18,25H,11-12H2,1-4H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.288 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -4.4705	SlogP: 3.35074	Reactive groups: 0

Topological Properties
Globularity: 0.0437941	Sterimol/B1: 1.969	Sterimol/B2: 2.85494	Sterimol/B3: 4.77431
Sterimol/B4: 8.99319	Sterimol/L: 19.7946

Surface and Volume Properties
Accessible surface: 653.889	Positive charged surface: 446.275	Negative charged surface: 207.614	Volume: 357.375
Hydrophobic surface: 522.854	Hydrophilic surface: 131.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.