MMsINC Database Search


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MMsINC code: MMs00270566

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(C)c1ccccc1CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2O/c1-21-18-9-5-2-6-15(18)12-19-11-10-14-13-20-17-8-4-3-7-16(14)17/h2-9,13,19-20H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6615 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.29503	SlogP: 3.77517	Reactive groups: 0

Topological Properties
Globularity: 0.0312376	Sterimol/B1: 2.28953	Sterimol/B2: 2.98341	Sterimol/B3: 3.2706
Sterimol/B4: 7.54038	Sterimol/L: 16.8474

Surface and Volume Properties
Accessible surface: 564.047	Positive charged surface: 383.048	Negative charged surface: 176.626	Volume: 294
Hydrophobic surface: 498.259	Hydrophilic surface: 65.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00270567
ASINEX-ZINC02380272