MMsINC Database Search


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MMsINC code: MMs00473047

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC1CCCC1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C15H20N2O/c18-15(17-13-7-3-4-8-13)14-9-11-5-1-2-6-12(11)10-16-14/h1-2,5-6,13-14,16H,3-4,7-10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3845 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.43774	SlogP: 2.02607	Reactive groups: 0

Topological Properties
Globularity: 0.0505964	Sterimol/B1: 2.47487	Sterimol/B2: 3.21144	Sterimol/B3: 3.69798
Sterimol/B4: 5.88208	Sterimol/L: 15.471

Surface and Volume Properties
Accessible surface: 495.173	Positive charged surface: 342.336	Negative charged surface: 152.837	Volume: 251.75
Hydrophobic surface: 431.973	Hydrophilic surface: 63.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.