MMsINC Database Search


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MMsINC code: MMs03179087

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CCCC)cc1C)C1CCCCC1

InChI:

InChI=1/C18H27N3O2/c1-3-4-10-17(22)21-16-11-13(2)15(12-19-16)20-18(23)14-8-6-5-7-9-14/h11-12,14H,3-10H2,1-2H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2778 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.09674	SlogP: 4.03752	Reactive groups: 0

Topological Properties
Globularity: 0.0269183	Sterimol/B1: 2.13028	Sterimol/B2: 3.35962	Sterimol/B3: 3.81858
Sterimol/B4: 8.03771	Sterimol/L: 20.1999

Surface and Volume Properties
Accessible surface: 629.583	Positive charged surface: 478.854	Negative charged surface: 150.729	Volume: 328.875
Hydrophobic surface: 519.874	Hydrophilic surface: 109.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.