MMsINC Database Search


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MMsINC code: MMs01085632

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O/c21-18(20-12-14-6-2-1-3-7-14)11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,19H,10-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.223 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.5322	SlogP: 3.68327	Reactive groups: 0

Topological Properties
Globularity: 0.0599899	Sterimol/B1: 2.13193	Sterimol/B2: 3.90174	Sterimol/B3: 5.07929
Sterimol/B4: 5.44651	Sterimol/L: 16.928

Surface and Volume Properties
Accessible surface: 560.248	Positive charged surface: 336.257	Negative charged surface: 219.25	Volume: 285.375
Hydrophobic surface: 462.426	Hydrophilic surface: 97.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.