MMsINC Database Search


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MMsINC code: MMs02025097

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.092 kcal/mol

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

Topological Properties
Globularity: 0.0808353	Sterimol/B1: 2.43636	Sterimol/B2: 3.3651	Sterimol/B3: 4.08775
Sterimol/B4: 5.50305	Sterimol/L: 17.0898

Surface and Volume Properties
Accessible surface: 539.123	Positive charged surface: 383.692	Negative charged surface: 155.431	Volume: 287.75
Hydrophobic surface: 476.011	Hydrophilic surface: 63.112

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.