MMsINC Database Search


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MMsINC code: MMs03352985

Type: Neutral
Formula: C₁₅H₂₃N₂O₂+

SMILES:

O(C(=O)NC)c1c2c(ccc1)C([N+](C)(C)C)CCC2

InChI:

InChI=1/C15H22N2O2/c1-16-15(18)19-14-10-6-7-11-12(14)8-5-9-13(11)17(2,3)4/h6-7,10,13H,5,8-9H2,1-4H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.188 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -1.90074	SlogP: 2.58387	Reactive groups: 0

Topological Properties
Globularity: 0.130984	Sterimol/B1: 2.73692	Sterimol/B2: 4.40847	Sterimol/B3: 4.90704
Sterimol/B4: 5.69655	Sterimol/L: 14.14

Surface and Volume Properties
Accessible surface: 486.586	Positive charged surface: 403.741	Negative charged surface: 82.8453	Volume: 267.375
Hydrophobic surface: 381.992	Hydrophilic surface: 104.594

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