MMsINC Database Search


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MMsINC code: MMs03029707

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NCCN(C)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H20N2O/c1-18(2)11-10-17-16(19)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6995 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.36825	SlogP: 2.06007	Reactive groups: 0

Topological Properties
Globularity: 0.0543751	Sterimol/B1: 3.25287	Sterimol/B2: 3.45887	Sterimol/B3: 4.37797
Sterimol/B4: 5.16218	Sterimol/L: 15.8672

Surface and Volume Properties
Accessible surface: 526.501	Positive charged surface: 374.773	Negative charged surface: 142.246	Volume: 269.375
Hydrophobic surface: 483.759	Hydrophilic surface: 42.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03029708
PUBCHEM-ZINC03635743