MMsINC Database Search


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MMsINC code: MMs01083810

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)CCC1NCCn2c1ccc2

InChI:

InChI=1/C16H20N2O/c1-19-14-7-4-13(5-8-14)6-9-15-16-3-2-11-18(16)12-10-17-15/h2-5,7-8,11,15,17H,6,9-10,12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3418 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -1.84589	SlogP: 3.13567	Reactive groups: 0

Topological Properties
Globularity: 0.0881547	Sterimol/B1: 2.3891	Sterimol/B2: 4.45339	Sterimol/B3: 4.97014
Sterimol/B4: 5.09267	Sterimol/L: 15.946

Surface and Volume Properties
Accessible surface: 515.027	Positive charged surface: 368.4	Negative charged surface: 146.627	Volume: 270.5
Hydrophobic surface: 466.355	Hydrophilic surface: 48.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01083811
CHEMSTAR-ZINC03141337