MMsINC Database Search


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MMsINC code: MMs00776062

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1CN1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C18H23N3/c1-16-6-2-3-7-17(16)14-20-10-12-21(13-11-20)15-18-8-4-5-9-19-18/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1324 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.43966	SlogP: 3.24062	Reactive groups: 0

Topological Properties
Globularity: 0.103244	Sterimol/B1: 2.53961	Sterimol/B2: 3.31048	Sterimol/B3: 4.79642
Sterimol/B4: 6.44714	Sterimol/L: 14.8496

Surface and Volume Properties
Accessible surface: 545.03	Positive charged surface: 395.025	Negative charged surface: 150.005	Volume: 301
Hydrophobic surface: 519.295	Hydrophilic surface: 25.735

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

MMs00776064
CHEMBRIDGE-ZINC04677157