MMsINC Database Search


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MMsINC code: MMs03135143

Type: Neutral
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C(=O)Cc1[nH]c2c(cccc2)c1CC[n+]1cc(ccc1)CC)C

InChI:

InChI=1/C20H23N2O2/c1-3-15-7-6-11-22(14-15)12-10-17-16-8-4-5-9-18(16)21-19(17)13-20(23)24-2/h4-9,11,14,21H,3,10,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6687 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.38744	SlogP: 3.24231	Reactive groups: 1

Topological Properties
Globularity: 0.0587645	Sterimol/B1: 2.74085	Sterimol/B2: 3.90306	Sterimol/B3: 6.0572
Sterimol/B4: 6.20509	Sterimol/L: 16.2255

Surface and Volume Properties
Accessible surface: 595.662	Positive charged surface: 412.251	Negative charged surface: 178.272	Volume: 332.25
Hydrophobic surface: 492.315	Hydrophilic surface: 103.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.