MMsINC Database Search


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MMsINC code: MMs03332427

Type: Neutral
Formula: C₁₃H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)C1NCCC1)C

InChI:

InChI=1/C13H21N3O4/c1-8(13(19)20)15-11(17)10-5-3-7-16(10)12(18)9-4-2-6-14-9/h8-10,14H,2-7H2,1H3,(H,15,17)(H,19,20)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9137 kcal/mol

Physical Properties
Molecular Weight: 283.328 g/mol	logS: -1.02444	SlogP: -0.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0761882	Sterimol/B1: 2.2612	Sterimol/B2: 3.04548	Sterimol/B3: 3.45089
Sterimol/B4: 7.94152	Sterimol/L: 15.0716

Surface and Volume Properties
Accessible surface: 522.151	Positive charged surface: 388.729	Negative charged surface: 133.422	Volume: 268.25
Hydrophobic surface: 337.513	Hydrophilic surface: 184.638

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.