MMsINC Database Search


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MMsINC code: MMs00889416

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1-c1ccc(cc1)C)C(=O)NC1CCCCCC1

InChI:

InChI=1/C17H21N3O2/c1-12-8-10-13(11-9-12)17-19-15(20-22-17)16(21)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7589 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -5.79014	SlogP: 3.49762	Reactive groups: 0

Topological Properties
Globularity: 0.0245924	Sterimol/B1: 3.28178	Sterimol/B2: 3.42015	Sterimol/B3: 3.4247
Sterimol/B4: 4.28386	Sterimol/L: 19.1139

Surface and Volume Properties
Accessible surface: 569.691	Positive charged surface: 358.799	Negative charged surface: 210.892	Volume: 296.25
Hydrophobic surface: 465.779	Hydrophilic surface: 103.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.