MMsINC Database Search


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MMsINC code: MMs00438173

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1CN1CCN(CC1)Cc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1168 kcal/mol

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

Topological Properties
Globularity: 0.0792284	Sterimol/B1: 2.0971	Sterimol/B2: 2.89042	Sterimol/B3: 4.09053
Sterimol/B4: 7.94521	Sterimol/L: 15.015

Surface and Volume Properties
Accessible surface: 558.124	Positive charged surface: 409.93	Negative charged surface: 148.194	Volume: 303.25
Hydrophobic surface: 538.118	Hydrophilic surface: 20.006

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

MMs00438174
ASINEX-ZINC05022472