MMsINC Database Search


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MMsINC code: MMs00547049

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6696 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.77606	SlogP: 3.11907	Reactive groups: 0

Topological Properties
Globularity: 0.0495221	Sterimol/B1: 2.33172	Sterimol/B2: 3.90636	Sterimol/B3: 4.31861
Sterimol/B4: 4.56241	Sterimol/L: 15.9824

Surface and Volume Properties
Accessible surface: 478.181	Positive charged surface: 332.825	Negative charged surface: 140.225	Volume: 249.75
Hydrophobic surface: 391.486	Hydrophilic surface: 86.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.