MMsINC Database Search


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MMsINC code: MMs02697447

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(CC(C)C)c1cc(ccc1)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N3O2/c1-11(2)10-22-15-7-5-6-14(9-15)16(21)20-17-18-12(3)8-13(4)19-17/h5-9,11H,10H2,1-4H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0089 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.26738	SlogP: 3.38054	Reactive groups: 0

Topological Properties
Globularity: 0.0140284	Sterimol/B1: 1.969	Sterimol/B2: 2.58274	Sterimol/B3: 3.51223
Sterimol/B4: 8.19757	Sterimol/L: 18.9821

Surface and Volume Properties
Accessible surface: 595.037	Positive charged surface: 395.05	Negative charged surface: 199.987	Volume: 303.75
Hydrophobic surface: 483.071	Hydrophilic surface: 111.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.