MMsINC Database Search


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MMsINC code: MMs00484487

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(N)CC(C)C

InChI:

InChI=1/C16H20N2O/c1-11(2)10-14(17)16(19)18-15-9-5-7-12-6-3-4-8-13(12)15/h3-9,11,14H,10,17H2,1-2H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2876 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.71563	SlogP: 3.1517	Reactive groups: 0

Topological Properties
Globularity: 0.0609388	Sterimol/B1: 2.32972	Sterimol/B2: 4.89591	Sterimol/B3: 5.1231
Sterimol/B4: 5.32974	Sterimol/L: 15.0465

Surface and Volume Properties
Accessible surface: 502.926	Positive charged surface: 305.103	Negative charged surface: 188.15	Volume: 267.25
Hydrophobic surface: 387.623	Hydrophilic surface: 115.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484488
BACHEM-ZINC02575108