MMsINC Database Search


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MMsINC code: MMs03217342

Type: Neutral
Formula: C₁₃H₂₀N₂O₄

SMILES:

OC(=O)C(N)Cc1ccc(N(CCO)CCO)cc1

InChI:

InChI=1/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3732 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -0.62944	SlogP: -0.56803	Reactive groups: 0

Topological Properties
Globularity: 0.0932226	Sterimol/B1: 3.09328	Sterimol/B2: 3.29952	Sterimol/B3: 3.56051
Sterimol/B4: 5.97345	Sterimol/L: 14.562

Surface and Volume Properties
Accessible surface: 498.101	Positive charged surface: 364.813	Negative charged surface: 133.289	Volume: 261.25
Hydrophobic surface: 261.586	Hydrophilic surface: 236.515

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.