MMsINC Database Search


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MMsINC code: MMs01812249

Type: Neutral
Formula: C₁₂H₂₁N₃O₂

SMILES:

O=C1NCCNC1CC(=O)N1CCCCC1C

InChI:

InChI=1/C12H21N3O2/c1-9-4-2-3-7-15(9)11(16)8-10-12(17)14-6-5-13-10/h9-10,13H,2-8H2,1H3,(H,14,17)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5707 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -0.70875	SlogP: -0.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0927304	Sterimol/B1: 2.21893	Sterimol/B2: 2.79721	Sterimol/B3: 3.891
Sterimol/B4: 6.50736	Sterimol/L: 13.4629

Surface and Volume Properties
Accessible surface: 457.678	Positive charged surface: 375.889	Negative charged surface: 81.7883	Volume: 235.5
Hydrophobic surface: 346.327	Hydrophilic surface: 111.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.