MMsINC Database Search


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MMsINC code: MMs00466745

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)NC1CC(C)C

InChI:

InChI=1/C17H21N3O2/c1-11(2)9-15-16(21)20(17(22)19-15)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5113 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.71318	SlogP: 2.67687	Reactive groups: 0

Topological Properties
Globularity: 0.0528567	Sterimol/B1: 2.33995	Sterimol/B2: 4.30416	Sterimol/B3: 4.92981
Sterimol/B4: 5.43101	Sterimol/L: 16.873

Surface and Volume Properties
Accessible surface: 552.967	Positive charged surface: 347.805	Negative charged surface: 200.447	Volume: 295.75
Hydrophobic surface: 370.549	Hydrophilic surface: 182.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.