MMsINC Database Search


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MMsINC code: MMs03749059

Type: Neutral
Formula: C₁₄H₂₉N₃O₃

SMILES:

OC(=O)C(NC(=O)NCCCN(CC)CC)CC(C)C

InChI:

InChI=1/C14H29N3O3/c1-5-17(6-2)9-7-8-15-14(20)16-12(13(18)19)10-11(3)4/h11-12H,5-10H2,1-4H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.0197 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -1.91367	SlogP: 1.5168	Reactive groups: 1

Topological Properties
Globularity: 0.0759525	Sterimol/B1: 2.25475	Sterimol/B2: 2.40847	Sterimol/B3: 5.38991
Sterimol/B4: 7.03785	Sterimol/L: 16.663

Surface and Volume Properties
Accessible surface: 600.741	Positive charged surface: 444.361	Negative charged surface: 156.38	Volume: 302.25
Hydrophobic surface: 374.838	Hydrophilic surface: 225.903

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.