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MMsINC code: MMs01987340

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(CNCCCC)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2296 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.79083	SlogP: 2.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0127293	Sterimol/B1: 2.38602	Sterimol/B2: 2.41105	Sterimol/B3: 3.76147
Sterimol/B4: 4.78553	Sterimol/L: 17.6052

Surface and Volume Properties
Accessible surface: 499.413	Positive charged surface: 326.717	Negative charged surface: 166.156	Volume: 242.375
Hydrophobic surface: 381.972	Hydrophilic surface: 117.441

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: no related molecules available.