MMsINC Database Search


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MMsINC code: MMs00099169

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC(C)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O/c1-11(2)17-15(18)9-5-6-12-10-16-14-8-4-3-7-13(12)14/h3-4,7-8,10-11,16H,5-6,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5132 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.62049	SlogP: 3.01517	Reactive groups: 0

Topological Properties
Globularity: 0.0491286	Sterimol/B1: 2.91105	Sterimol/B2: 3.59471	Sterimol/B3: 4.21279
Sterimol/B4: 5.10078	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 519.157	Positive charged surface: 346.722	Negative charged surface: 167.708	Volume: 258.375
Hydrophobic surface: 390.391	Hydrophilic surface: 128.766

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.