MMsINC Database Search


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MMsINC code: MMs00888504

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O1CCN(CC1)CC(O)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C15H20N2O2/c18-14(11-16-7-9-19-10-8-16)12-17-6-5-13-3-1-2-4-15(13)17/h1-6,14,18H,7-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0181 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -1.55562	SlogP: 1.6008	Reactive groups: 0

Topological Properties
Globularity: 0.0777126	Sterimol/B1: 2.78395	Sterimol/B2: 3.41581	Sterimol/B3: 3.52103
Sterimol/B4: 6.50785	Sterimol/L: 14.9402

Surface and Volume Properties
Accessible surface: 504.27	Positive charged surface: 360.617	Negative charged surface: 137.787	Volume: 266.25
Hydrophobic surface: 440.743	Hydrophilic surface: 63.527

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

MMs00888505
CHEMDIV-ZINC02871456