MMsINC Database Search


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MMsINC code: MMs01172064

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)CCCC)-c1ccccc1

InChI:

InChI=1/C17H21N3O2/c1-2-3-11-15(21)20-12-7-10-14(20)17-18-16(19-22-17)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8462 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -5.01582	SlogP: 3.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0613601	Sterimol/B1: 1.969	Sterimol/B2: 3.47604	Sterimol/B3: 3.67624
Sterimol/B4: 9.82442	Sterimol/L: 16.1824

Surface and Volume Properties
Accessible surface: 577.794	Positive charged surface: 386.629	Negative charged surface: 191.165	Volume: 300.5
Hydrophobic surface: 494.838	Hydrophilic surface: 82.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.