MMsINC Database Search


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MMsINC code: MMs00484533

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCCNC(=O)N)C

InChI:

InChI=1/C14H19N3O4/c1-21-13(19)11(8-5-9-16-14(15)20)17-12(18)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3,(H,17,18)(H3,15,16,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8528 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.4625	SlogP: 0.4065	Reactive groups: 0

Topological Properties
Globularity: 0.0810216	Sterimol/B1: 2.32283	Sterimol/B2: 3.46361	Sterimol/B3: 3.75082
Sterimol/B4: 10.5057	Sterimol/L: 15.0782

Surface and Volume Properties
Accessible surface: 569.054	Positive charged surface: 386.484	Negative charged surface: 182.571	Volume: 279.875
Hydrophobic surface: 375.294	Hydrophilic surface: 193.76

Pharmacophoric Properties
Hydrogen bond donors: 3	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.