MMsINC Database Search


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MMsINC code: MMs03263445

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

OC(C(NC(=O)NCCCC)C)c1ccccc1

InChI:

InChI=1/C14H22N2O2/c1-3-4-10-15-14(18)16-11(2)13(17)12-8-6-5-7-9-12/h5-9,11,13,17H,3-4,10H2,1-2H3,(H2,15,16,18)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3548 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.5411	SlogP: 2.3033	Reactive groups: 1

Topological Properties
Globularity: 0.0797629	Sterimol/B1: 3.27124	Sterimol/B2: 3.56735	Sterimol/B3: 4.91249
Sterimol/B4: 5.96732	Sterimol/L: 14.7523

Surface and Volume Properties
Accessible surface: 525.796	Positive charged surface: 355.431	Negative charged surface: 170.365	Volume: 264
Hydrophobic surface: 402.212	Hydrophilic surface: 123.584

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.