MMsINC Database Search


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MMsINC code: MMs01015736

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[nH+]1c2c(n(CCC)c1NCc1ccccc1C)cccc2

InChI:

InChI=1/C18H21N3/c1-3-12-21-17-11-7-6-10-16(17)20-18(21)19-13-15-9-5-4-8-14(15)2/h4-11H,3,12-13H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.11689 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -4.8432	SlogP: 4.31872	Reactive groups: 0

Topological Properties
Globularity: 0.117726	Sterimol/B1: 2.15529	Sterimol/B2: 4.06888	Sterimol/B3: 4.35753
Sterimol/B4: 9.16201	Sterimol/L: 15.7661

Surface and Volume Properties
Accessible surface: 565.436	Positive charged surface: 370.364	Negative charged surface: 195.072	Volume: 303
Hydrophobic surface: 493.086	Hydrophilic surface: 72.35

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

MMs01015737
CHEMDIV-ZINC06752538