MMsINC Database Search


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MMsINC code: MMs02126691

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(N)CC(C)C

InChI:

InChI=1/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4102 kcal/mol

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

Topological Properties
Globularity: 0.0534638	Sterimol/B1: 2.4004	Sterimol/B2: 3.26427	Sterimol/B3: 5.2696
Sterimol/B4: 5.50807	Sterimol/L: 16.392

Surface and Volume Properties
Accessible surface: 517.08	Positive charged surface: 316.408	Negative charged surface: 190.389	Volume: 269.75
Hydrophobic surface: 393.657	Hydrophilic surface: 123.423

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

MMs02126692
MAYBRIDGE-ZINC00057384