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MMsINC code: MMs02881621

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(CC=C)c1cc(ccc1)CNCc1cccnc1

InChI:

InChI=1/C16H18N2O/c1-2-9-19-16-7-3-5-14(10-16)11-18-13-15-6-4-8-17-12-15/h2-8,10,12,18H,1,9,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6817 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.18175	SlogP: 3.469	Reactive groups: 0

Topological Properties
Globularity: 0.069458	Sterimol/B1: 2.56705	Sterimol/B2: 2.9987	Sterimol/B3: 4.05142
Sterimol/B4: 6.9197	Sterimol/L: 16.4313

Surface and Volume Properties
Accessible surface: 544.862	Positive charged surface: 365.661	Negative charged surface: 179.201	Volume: 270.875
Hydrophobic surface: 436.167	Hydrophilic surface: 108.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02881622
PUBCHEM-ZINC02178092