MMsINC Database Search


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MMsINC code: MMs02264583

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1C)C

InChI:

InChI=1/C15H24N2O2/c1-13-5-3-4-6-15(13)17-9-7-16(8-10-17)11-14(18)12-19-2/h3-6,14,18H,7-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.922 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -1.45959	SlogP: 1.12432	Reactive groups: 0

Topological Properties
Globularity: 0.0690364	Sterimol/B1: 2.00875	Sterimol/B2: 3.12907	Sterimol/B3: 4.36445
Sterimol/B4: 6.72289	Sterimol/L: 17.2293

Surface and Volume Properties
Accessible surface: 533.636	Positive charged surface: 417.732	Negative charged surface: 115.904	Volume: 279.375
Hydrophobic surface: 472.122	Hydrophilic surface: 61.514

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02264584
NCID-ZINC01614784