MMsINC Database Search


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MMsINC code: MMs00854563

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C16H20N2O/c1-16(2,3)15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,17H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5914 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.66438	SlogP: 3.36507	Reactive groups: 0

Topological Properties
Globularity: 0.0792559	Sterimol/B1: 2.43804	Sterimol/B2: 2.83951	Sterimol/B3: 4.70924
Sterimol/B4: 5.43994	Sterimol/L: 14.6968

Surface and Volume Properties
Accessible surface: 478.835	Positive charged surface: 311.413	Negative charged surface: 161.832	Volume: 262.375
Hydrophobic surface: 375.153	Hydrophilic surface: 103.682

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.