MMsINC Database Search


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MMsINC code: MMs00075028

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

Oc1c2c(nc(C)c1CN1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5822 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.55046	SlogP: 3.50112	Reactive groups: 0

Topological Properties
Globularity: 0.101161	Sterimol/B1: 2.1779	Sterimol/B2: 3.32283	Sterimol/B3: 3.85233
Sterimol/B4: 7.16352	Sterimol/L: 14.303

Surface and Volume Properties
Accessible surface: 482.407	Positive charged surface: 335.975	Negative charged surface: 141.401	Volume: 263.625
Hydrophobic surface: 435.154	Hydrophilic surface: 47.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00075029
ASINEX-ZINC00101507