MMsINC Database Search


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MMsINC code: MMs02041596

Type: Neutral
Formula: C₁₃H₂₁N₃O₃

SMILES:

O=C1N(CCN(CC)C1=O)CC(=O)NC1CCCC1

InChI:

InChI=1/C13H21N3O3/c1-2-15-7-8-16(13(19)12(15)18)9-11(17)14-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8993 kcal/mol

Physical Properties
Molecular Weight: 267.329 g/mol	logS: -1.32824	SlogP: -0.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0459503	Sterimol/B1: 3.14771	Sterimol/B2: 3.37104	Sterimol/B3: 3.58122
Sterimol/B4: 4.29387	Sterimol/L: 16.7834

Surface and Volume Properties
Accessible surface: 515.317	Positive charged surface: 385.148	Negative charged surface: 130.17	Volume: 260
Hydrophobic surface: 383.718	Hydrophilic surface: 131.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.