MMsINC Database Search


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MMsINC code: MMs02798691

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)CCC)c(c1)C)C1CCCCC1

InChI:

InChI=1/C17H25N3O2/c1-3-7-16(21)19-14-11-18-15(10-12(14)2)20-17(22)13-8-5-4-6-9-13/h10-11,13H,3-9H2,1-2H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3955 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.58152	SlogP: 3.64742	Reactive groups: 0

Topological Properties
Globularity: 0.0202153	Sterimol/B1: 2.47944	Sterimol/B2: 3.00327	Sterimol/B3: 3.16352
Sterimol/B4: 7.40394	Sterimol/L: 19.0859

Surface and Volume Properties
Accessible surface: 601.604	Positive charged surface: 452.991	Negative charged surface: 148.614	Volume: 313.5
Hydrophobic surface: 491.829	Hydrophilic surface: 109.775

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.