MMsINC Database Search


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MMsINC code: MMs00941712

Type: Neutral
Formula: C₁₈H₂₀N₃+

SMILES:

[nH+]1cc(n(C)c1NCc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3/c1-14-8-10-15(11-9-14)12-19-18-20-13-17(21(18)2)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0027 kcal/mol

Physical Properties
Molecular Weight: 278.379 g/mol	logS: -4.89392	SlogP: 4.05232	Reactive groups: 0

Topological Properties
Globularity: 0.0519523	Sterimol/B1: 2.89261	Sterimol/B2: 3.2768	Sterimol/B3: 4.12025
Sterimol/B4: 5.16924	Sterimol/L: 18.5071

Surface and Volume Properties
Accessible surface: 566.441	Positive charged surface: 392.63	Negative charged surface: 173.811	Volume: 297.125
Hydrophobic surface: 485.852	Hydrophilic surface: 80.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00941713
CHEMDIV-ZINC04678419