MMsINC Database Search


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MMsINC code: MMs02025098

Type: Neutral
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(C([n+]1ccc(N(C)C)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21N2O/c1-13-5-7-15(8-6-13)17(20)14(2)19-11-9-16(10-12-19)18(3)4/h5-12,14H,1-4H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6633 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -2.82415	SlogP: 2.88792	Reactive groups: 0

Topological Properties
Globularity: 0.0741613	Sterimol/B1: 2.93426	Sterimol/B2: 3.57297	Sterimol/B3: 3.99909
Sterimol/B4: 5.20425	Sterimol/L: 17.0151

Surface and Volume Properties
Accessible surface: 538.63	Positive charged surface: 384.628	Negative charged surface: 154.003	Volume: 286.875
Hydrophobic surface: 478.357	Hydrophilic surface: 60.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.