MMsINC Database Search


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MMsINC code: MMs00078252

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O1CCN(CC1)c1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C15H18N2O/c1-11-3-4-14-13(9-11)15(10-12(2)16-14)17-5-7-18-8-6-17/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.325 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.97962	SlogP: 2.68824	Reactive groups: 0

Topological Properties
Globularity: 0.132776	Sterimol/B1: 2.13215	Sterimol/B2: 3.56548	Sterimol/B3: 3.58764
Sterimol/B4: 9.09019	Sterimol/L: 11.956

Surface and Volume Properties
Accessible surface: 475.833	Positive charged surface: 345.876	Negative charged surface: 126.344	Volume: 249
Hydrophobic surface: 435.61	Hydrophilic surface: 40.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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.