MMsINC Database Search


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MMsINC code: MMs02847923

Type: Neutral
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O(C(=O)C([N+](C)(C)C)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H21N2O2/c1-17(2,3)14(15(18)19-4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,9H2,1-4H3/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.164 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -1.88549	SlogP: 1.95817	Reactive groups: 0

Topological Properties
Globularity: 0.159524	Sterimol/B1: 2.43885	Sterimol/B2: 3.02175	Sterimol/B3: 4.26617
Sterimol/B4: 7.21347	Sterimol/L: 13.0696

Surface and Volume Properties
Accessible surface: 478.958	Positive charged surface: 368.764	Negative charged surface: 107.631	Volume: 264.125
Hydrophobic surface: 375.314	Hydrophilic surface: 103.644

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.