MMsINC Database Search


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MMsINC code: MMs02283007

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(C)c1cc2c(nccc2CNCC(O)CC)cc1

InChI:

InChI=1/C15H20N2O2/c1-3-12(18)10-16-9-11-6-7-17-15-5-4-13(19-2)8-14(11)15/h4-8,12,16,18H,3,9-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6589 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.09074	SlogP: 2.3703	Reactive groups: 0

Topological Properties
Globularity: 0.0607868	Sterimol/B1: 2.32454	Sterimol/B2: 4.1445	Sterimol/B3: 4.43929
Sterimol/B4: 7.61189	Sterimol/L: 14.4381

Surface and Volume Properties
Accessible surface: 523.469	Positive charged surface: 395.063	Negative charged surface: 123.936	Volume: 268.5
Hydrophobic surface: 412.143	Hydrophilic surface: 111.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02283008
NCID-ZINC01640953