MMsINC Database Search


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MMsINC code: MMs03158581

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NC1CCCCC1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C16H20N2O/c1-11-7-8-14-12(9-11)10-15(18-14)16(19)17-13-5-3-2-4-6-13/h7-10,13,18H,2-6H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9813 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.91889	SlogP: 3.53882	Reactive groups: 0

Topological Properties
Globularity: 0.0329073	Sterimol/B1: 3.17273	Sterimol/B2: 3.2081	Sterimol/B3: 3.42019
Sterimol/B4: 4.58713	Sterimol/L: 17.2058

Surface and Volume Properties
Accessible surface: 515.724	Positive charged surface: 336.042	Negative charged surface: 174.054	Volume: 265.125
Hydrophobic surface: 452.155	Hydrophilic surface: 63.569

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.