MMsINC Database Search


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MMsINC code: MMs02225415

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2177 kcal/mol

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

Topological Properties
Globularity: 0.105585	Sterimol/B1: 3.00596	Sterimol/B2: 4.14006	Sterimol/B3: 6.11075
Sterimol/B4: 6.86527	Sterimol/L: 13.4533

Surface and Volume Properties
Accessible surface: 538.332	Positive charged surface: 376.386	Negative charged surface: 161.945	Volume: 268.375
Hydrophobic surface: 444.692	Hydrophilic surface: 93.64

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.