MMsINC Database Search


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MMsINC code: MMs01015747

Type: Neutral
Formula: C₁₈H₂₀N₃+

SMILES:

[nH+]1c2c(n(CC=C)c1NCc1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.54323 kcal/mol

Physical Properties
Molecular Weight: 278.379 g/mol	logS: -4.81045	SlogP: 4.09472	Reactive groups: 0

Topological Properties
Globularity: 0.113659	Sterimol/B1: 2.09186	Sterimol/B2: 4.73595	Sterimol/B3: 5.2854
Sterimol/B4: 6.0034	Sterimol/L: 15.8408

Surface and Volume Properties
Accessible surface: 541.891	Positive charged surface: 343.431	Negative charged surface: 198.46	Volume: 298.375
Hydrophobic surface: 455.893	Hydrophilic surface: 85.998

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

MMs01015748
CHEMDIV-ZINC06752544