MMsINC Database Search


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MMsINC code: MMs00452507

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(=O)CC(NC(Cc1ccccc1)C)C)C

InChI:

InChI=1/C14H21NO2/c1-11(9-13-7-5-4-6-8-13)15-12(2)10-14(16)17-3/h4-8,11-12,15H,9-10H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4573 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.13136	SlogP: 2.15877	Reactive groups: 1

Topological Properties
Globularity: 0.149212	Sterimol/B1: 2.40048	Sterimol/B2: 3.56195	Sterimol/B3: 4.11864
Sterimol/B4: 6.16563	Sterimol/L: 14.5254

Surface and Volume Properties
Accessible surface: 481.28	Positive charged surface: 345.755	Negative charged surface: 135.525	Volume: 254.25
Hydrophobic surface: 417.353	Hydrophilic surface: 63.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00452508
AURORAFEINCHEMIE-ZINC02297846