MMsINC Database Search


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MMsINC code: MMs02553164

Type: Neutral
Formula: C₁₂H₂₁N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)C1NCCCC1

InChI:

InChI=1/C12H21N3O2/c13-11(16)9-4-7-15(8-5-9)12(17)10-3-1-2-6-14-10/h9-10,14H,1-8H2,(H2,13,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3257 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -0.76563	SlogP: -0.1476	Reactive groups: 0

Topological Properties
Globularity: 0.0870232	Sterimol/B1: 2.31286	Sterimol/B2: 2.87915	Sterimol/B3: 3.95991
Sterimol/B4: 5.96952	Sterimol/L: 13.4746

Surface and Volume Properties
Accessible surface: 451.594	Positive charged surface: 353.236	Negative charged surface: 98.3573	Volume: 234.625
Hydrophobic surface: 300.813	Hydrophilic surface: 150.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02553165
OAKWOOD-ZINC04312875