MMsINC Database Search


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MMsINC code: MMs01358567

Type: Neutral
Formula: C₁₇H₂₁N₂O+

SMILES:

OC1([N+](=C2N(C1)C=CC=C2)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21N2O/c1-13(2)19-16-6-4-5-11-18(16)12-17(19,20)15-9-7-14(3)8-10-15/h4-11,13,20H,12H2,1-3H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5206 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.44724	SlogP: 2.67012	Reactive groups: 0

Topological Properties
Globularity: 0.219515	Sterimol/B1: 2.64176	Sterimol/B2: 4.91902	Sterimol/B3: 5.06921
Sterimol/B4: 5.50566	Sterimol/L: 13.6989

Surface and Volume Properties
Accessible surface: 494.732	Positive charged surface: 325.362	Negative charged surface: 169.37	Volume: 282.75
Hydrophobic surface: 417.959	Hydrophilic surface: 76.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.