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MMsINC code: MMs01857359

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C1Nc2c(C=C1CNCCCC)cccc2

InChI:

InChI=1/C14H18N2O/c1-2-3-8-15-10-12-9-11-6-4-5-7-13(11)16-14(12)17/h4-7,9,15H,2-3,8,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0809 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -3.03592	SlogP: 2.4118	Reactive groups: 0

Topological Properties
Globularity: 0.056218	Sterimol/B1: 2.15359	Sterimol/B2: 3.73031	Sterimol/B3: 4.62182
Sterimol/B4: 4.79633	Sterimol/L: 16.7582

Surface and Volume Properties
Accessible surface: 490.71	Positive charged surface: 337.571	Negative charged surface: 153.14	Volume: 241.25
Hydrophobic surface: 382.899	Hydrophilic surface: 107.811

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01857360
IBS-ZINC02417713