MMsINC Database Search


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MMsINC code: MMs01073758

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

O(CC(C)C)c1cc2c3CCCC4=[N+](C=Cn(c34)c2cc1)C

InChI:

InChI=1/C19H23N2O/c1-13(2)12-22-14-7-8-17-16(11-14)15-5-4-6-18-19(15)21(17)10-9-20(18)3/h7-11,13H,4-6,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9413 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.22786	SlogP: 3.88557	Reactive groups: 0

Topological Properties
Globularity: 0.0235098	Sterimol/B1: 2.33854	Sterimol/B2: 3.75249	Sterimol/B3: 4.14348
Sterimol/B4: 6.00161	Sterimol/L: 17.3132

Surface and Volume Properties
Accessible surface: 551.676	Positive charged surface: 414.489	Negative charged surface: 132.795	Volume: 307.625
Hydrophobic surface: 496.569	Hydrophilic surface: 55.107

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

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.