MMsINC Database Search


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MMsINC code: MMs00867877

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O(CCCNc1cc(nc2c1cc(cc2)C)C)C

InChI:

InChI=1/C15H20N2O/c1-11-5-6-14-13(9-11)15(10-12(2)17-14)16-7-4-8-18-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6156 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.9016	SlogP: 3.30004	Reactive groups: 0

Topological Properties
Globularity: 0.0185239	Sterimol/B1: 1.98386	Sterimol/B2: 2.37641	Sterimol/B3: 2.51203
Sterimol/B4: 9.5352	Sterimol/L: 15.7681

Surface and Volume Properties
Accessible surface: 527.708	Positive charged surface: 384.24	Negative charged surface: 138.157	Volume: 262
Hydrophobic surface: 489.213	Hydrophilic surface: 38.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.