MMsINC Database Search


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MMsINC code: MMs00457968

Type: Neutral
Formula: C₁₅H₂₅N₃O₂

SMILES:

O=C(CCCCCC)CCC(=O)NCCc1[nH]cnc1

InChI:

InChI=1/C15H25N3O2/c1-2-3-4-5-6-14(19)7-8-15(20)17-10-9-13-11-16-12-18-13/h11-12H,2-10H2,1H3,(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.056 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -2.71482	SlogP: 2.38807	Reactive groups: 1

Topological Properties
Globularity: 0.0185607	Sterimol/B1: 2.65013	Sterimol/B2: 3.17243	Sterimol/B3: 3.57541
Sterimol/B4: 3.74915	Sterimol/L: 22.7484

Surface and Volume Properties
Accessible surface: 604.56	Positive charged surface: 487.586	Negative charged surface: 116.974	Volume: 293.25
Hydrophobic surface: 458.381	Hydrophilic surface: 146.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00457969
AURORAFEINCHEMIE-ZINC03944783