MMsINC Database Search


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MMsINC code: MMs02323875

Type: Neutral
Formula: C₁₃H₂₀N₂O₃

SMILES:

OCCN(C(Cc1ccccc1)C(=O)N)CCO

InChI:

InChI=1/C13H20N2O3/c14-13(18)12(15(6-8-16)7-9-17)10-11-4-2-1-3-5-11/h1-5,12,16-17H,6-10H2,(H2,14,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.036 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -1.19128	SlogP: -0.63043	Reactive groups: 0

Topological Properties
Globularity: 0.354194	Sterimol/B1: 3.6828	Sterimol/B2: 4.0184	Sterimol/B3: 4.91168
Sterimol/B4: 6.31215	Sterimol/L: 10.8812

Surface and Volume Properties
Accessible surface: 453.476	Positive charged surface: 328.248	Negative charged surface: 125.228	Volume: 246.75
Hydrophobic surface: 300.174	Hydrophilic surface: 153.302

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02323876
NCID-ZINC01692070