MMsINC Database Search


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MMsINC code: MMs02891880

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(N(CC)CC)c1c(c[nH]c1C)-c1ccccc1

InChI:

InChI=1/C16H20N2O/c1-4-18(5-2)16(19)15-12(3)17-11-14(15)13-9-7-6-8-10-13/h6-11,17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5707 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.26243	SlogP: 3.47212	Reactive groups: 0

Topological Properties
Globularity: 0.262094	Sterimol/B1: 2.53214	Sterimol/B2: 3.49078	Sterimol/B3: 4.82414
Sterimol/B4: 8.75527	Sterimol/L: 12.1253

Surface and Volume Properties
Accessible surface: 487.873	Positive charged surface: 315.258	Negative charged surface: 172.615	Volume: 272.75
Hydrophobic surface: 378.681	Hydrophilic surface: 109.192

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.