MMsINC Database Search


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MMsINC code: MMs02858164

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)C(NCCNC(=O)C)Cc1ccccc1)C

InChI:

InChI=1/C14H20N2O3/c1-11(17)15-8-9-16-13(14(18)19-2)10-12-6-4-3-5-7-12/h3-7,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9904 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -1.77495	SlogP: 0.49637	Reactive groups: 0

Topological Properties
Globularity: 0.101515	Sterimol/B1: 3.04178	Sterimol/B2: 4.11574	Sterimol/B3: 6.10721
Sterimol/B4: 6.86455	Sterimol/L: 13.4586

Surface and Volume Properties
Accessible surface: 539.626	Positive charged surface: 372.429	Negative charged surface: 167.197	Volume: 269.125
Hydrophobic surface: 448.046	Hydrophilic surface: 91.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.